![(4E)-2-(1,3-benzothiazol-2-yl)-4-({[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}methylidene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one structure](/static/products/336/336176-98-8.png)
(4E)-2-(1,3-benzothiazol-2-yl)-4-({[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}methylidene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
TL;DR: (4E)-2-(1,3-benzothiazol-2-yl)-4-({[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}methylidene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one (CAS 336176-98-8) is a chemical compound with molecular formula C16H18N4O4S and molecular weight 362.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(1,3-benzothiazol-2-yl)-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-5-methyl-1H-pyrazol-3-one
Also Known As: (4E)-2-(1,3-benzothiazol-2-yl)-4-({[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}methylidene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one, (4E)-2-(1,3-benzothiazol-2-yl)-4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methylidene]-5-methylpyrazol-3-one, (4Z)-2-(1,3-benzothiazol-2-yl)-4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methylidene]-5-methylpyrazol-3-one, (E)-1-(benzo[d]thiazol-2-yl)-4-(((1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl)amino)methylene)-3-methyl-1H-pyrazol-5(4H)-one, 2-(1,3-benzothiazol-2-yl)-4-({[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]imino}methyl)-5-methyl-1H-pyrazol-3-one
| Molecular Formula | C16H18N4O4S |
|---|---|
| Molecular Weight | 362.10 g/mol |
| LogP | 0.21832 |
| Topological Polar Surface Area | 123.73 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 362.1049 |
| Heavy Atoms | 25 |
| Complexity | 926.81433 |
Chemical Identifiers
| CAS Number | 336176-98-8 |
|---|---|
| SMILES | CC1=C(C(=O)N(N1)C2=NC3=CC=CC=C3S2)C=NC(CO)(CO)CO |
Product Overview
(4E)-2-(1,3-benzothiazol-2-yl)-4-({[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}methylidene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one (CAS 336176-98-8), with molecular formula C16H18N4O4S and molecular weight 362.10 g/mol. IUPAC: 2-(1,3-benzothiazol-2-yl)-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-5-methyl-1H-pyrazol-3-one.
Chemical Property Profile of (4E)-2-(1,3-benzothiazol-2-yl)-4-({[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}methylidene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
Property Insights of (4E)-2-(1,3-benzothiazol-2-yl)-4-({[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}methylidene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
The XLogP value of 0.21832 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (4E)-2-(1,3-benzothiazol-2-yl)-4-({[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}methylidene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one. The TPSA of 123.73 Ų falls within the moderate polarity range, balancing permeability and solubility for (4E)-2-(1,3-benzothiazol-2-yl)-4-({[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}methylidene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one. Following Lipinski's Rule of Five, (4E)-2-(1,3-benzothiazol-2-yl)-4-({[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}methylidene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one has 4 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of (4E)-2-(1,3-benzothiazol-2-yl)-4-({[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}methylidene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one?
The CAS number of (4E)-2-(1,3-benzothiazol-2-yl)-4-({[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}methylidene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one is 336176-98-8.
What is the molecular formula of (4E)-2-(1,3-benzothiazol-2-yl)-4-({[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}methylidene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one?
The molecular formula of (4E)-2-(1,3-benzothiazol-2-yl)-4-({[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}methylidene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one is C16H18N4O4S.
What is the molecular weight of (4E)-2-(1,3-benzothiazol-2-yl)-4-({[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}methylidene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one?
The molecular weight of (4E)-2-(1,3-benzothiazol-2-yl)-4-({[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}methylidene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one is 362.10 g/mol.
Where can I buy (4E)-2-(1,3-benzothiazol-2-yl)-4-({[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}methylidene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one?
You can request a quote for (4E)-2-(1,3-benzothiazol-2-yl)-4-({[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}methylidene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (4E)-2-(1,3-benzothiazol-2-yl)-4-({[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}methylidene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one?
Yes, KEHONG BIO provides custom synthesis services for (4E)-2-(1,3-benzothiazol-2-yl)-4-({[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}methylidene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.