ChemDiv3_005243
TL;DR: ChemDiv3_005243 (CAS 444071-65-2) is a chemical compound with molecular formula C19H17N3O4S and molecular weight 383.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[2,5-dimethyl-3-[(Z)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
Also Known As: ChemDiv3_005243, 4-{2,5-dimethyl-3-[(Z)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]-1H-pyrrol-1-yl}benzoic acid, (Z)-4-(2,5-dimethyl-3-((1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoic acid, 4-[2,5-dimethyl-3-[(Z)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoic acid, 4-{2,5-dimethyl-3-[(Z)-(1-methyl-4,6-dioxo-2-sulfanyl-1,6-dihydropyrimidin-5(4H)-ylidene)methyl]-1H-pyrrol-1-yl}benzoic acid
| Molecular Formula | C19H17N3O4S |
|---|---|
| Molecular Weight | 383.09 g/mol |
| LogP | 2.04884 |
| Topological Polar Surface Area | 91.64 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 383.09396 |
| Heavy Atoms | 27 |
| Complexity | 1018.3209 |
Chemical Identifiers
| CAS Number | 444071-65-2 |
|---|---|
| SMILES | CC1=CC(=C(N1C2=CC=C(C=C2)C(=O)O)C)/C=C\3/C(=O)NC(=S)N(C3=O)C |
Product Overview
ChemDiv3_005243 (CAS 444071-65-2), with molecular formula C19H17N3O4S and molecular weight 383.09 g/mol. IUPAC: 4-[2,5-dimethyl-3-[(Z)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoic acid.
Chemical Property Profile of ChemDiv3_005243
Property Insights of ChemDiv3_005243
The XLogP value of 2.04884 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ChemDiv3_005243. The TPSA of 91.64 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv3_005243. Following Lipinski's Rule of Five, ChemDiv3_005243 has 2 hydrogen bond donor(s) and 4 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 ChemDiv3_005243?
The CAS number of ChemDiv3_005243 is 444071-65-2.
What is the molecular formula of ChemDiv3_005243?
The molecular formula of ChemDiv3_005243 is C19H17N3O4S.
What is the molecular weight of ChemDiv3_005243?
The molecular weight of ChemDiv3_005243 is 383.09 g/mol.
Where can I buy ChemDiv3_005243?
You can request a quote for ChemDiv3_005243 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv3_005243?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv3_005243 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.