A1185/0054806
TL;DR: A1185/0054806 (CAS 313067-64-0) is a chemical compound with molecular formula C25H18N6O5S2 and molecular weight 546.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,5-dimethyl-4-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylideneamino]-2-phenylpyrazol-3-one
Also Known As: A1185/0054806, 1,5-dimethyl-4-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylideneamino]-2-phenylpyrazol-3-one, 4-{[3-nitro-4-({6-nitro-1,3-benzothiazol-2-yl}sulfanyl)benzylidene]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one, (E)-1,5-dimethyl-4-((3-nitro-4-((6-nitrobenzo[d]thiazol-2-yl)thio)benzylidene)amino)-2-phenyl-1H-pyrazol-3(2H)-one, 1,5-DIMETHYL-4-[(E)-({3-NITRO-4-[(6-NITRO-1,3-BENZOTHIAZOL-2-YL)SULFANYL]PHENYL}METHYLIDENE)AMINO]-2-PHENYL-2,3-DIHYDRO-1H-PYRAZOL-3-ONE
| Molecular Formula | C25H18N6O5S2 |
|---|---|
| Molecular Weight | 546.08 g/mol |
| LogP | 5.81232 |
| Topological Polar Surface Area | 138.46 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 7 |
| Exact Mass | 546.078 |
| Heavy Atoms | 38 |
| Complexity | 1806.5873 |
Chemical Identifiers
| CAS Number | 313067-64-0 |
|---|---|
| SMILES | CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N=CC3=CC(=C(C=C3)SC4=NC5=C(S4)C=C(C=C5)[N+](=O)[O-])[N+](=O)[O-] |
Product Overview
A1185/0054806 (CAS 313067-64-0), with molecular formula C25H18N6O5S2 and molecular weight 546.08 g/mol. IUPAC: 1,5-dimethyl-4-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylideneamino]-2-phenylpyrazol-3-one.
Chemical Property Profile of A1185/0054806
Property Insights of A1185/0054806
The XLogP value of 5.81232 indicates that A1185/0054806 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 138.46 Ų falls within the moderate polarity range, balancing permeability and solubility for A1185/0054806. Following Lipinski's Rule of Five, A1185/0054806 has 0 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of A1185/0054806?
The CAS number of A1185/0054806 is 313067-64-0.
What is the molecular formula of A1185/0054806?
The molecular formula of A1185/0054806 is C25H18N6O5S2.
What is the molecular weight of A1185/0054806?
The molecular weight of A1185/0054806 is 546.08 g/mol.
Where can I buy A1185/0054806?
You can request a quote for A1185/0054806 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for A1185/0054806?
Yes, KEHONG BIO provides custom synthesis services for A1185/0054806 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.