![methyl 4-[[6-(4,5-dicyano-2-nitroanilino)-1,3-benzothiazol-2-yl]carbamoyl]benzoate structure](/static/products/5405/540512-85-4.webp)
methyl 4-[[6-(4,5-dicyano-2-nitroanilino)-1,3-benzothiazol-2-yl]carbamoyl]benzoate
TL;DR: methyl 4-[[6-(4,5-dicyano-2-nitroanilino)-1,3-benzothiazol-2-yl]carbamoyl]benzoate (CAS 540512-85-4) is a chemical compound with molecular formula C24H14N6O5S and molecular weight 498.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[[6-(4,5-dicyano-2-nitroanilino)-1,3-benzothiazol-2-yl]carbamoyl]benzoate
Also Known As: methyl 4-[[6-(4,5-dicyano-2-nitroanilino)-1,3-benzothiazol-2-yl]carbamoyl]benzoate, methyl 4-((6-((4,5-dicyano-2-nitrophenyl)amino)benzo[d]thiazol-2-yl)carbamoyl)benzoate, methyl 4-({6-[(4,5-dicyano-2-nitrophenyl)amino]-1,3-benzothiazol-2-yl}carbamoyl)benzoate, Methyl 4-[[6-[(4,5-dicyano-2-nitro-phenyl)amino]benzothiazol-2-yl]carbamoyl]benzoate, METHYL 4-({[6-(4,5-DICYANO-2-NITROANILINO)-1,3-BENZOTHIAZOL-2-YL]AMINO}CARBONYL)BENZOATE
| Molecular Formula | C24H14N6O5S |
|---|---|
| Molecular Weight | 498.07 g/mol |
| LogP | 4.73036 |
| Topological Polar Surface Area | 171.04 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 6 |
| Exact Mass | 498.07465 |
| Heavy Atoms | 36 |
| Complexity | 1615.2454 |
Chemical Identifiers
| CAS Number | 540512-85-4 |
|---|---|
| SMILES | COC(=O)C1=CC=C(C=C1)C(=O)NC2=NC3=C(S2)C=C(C=C3)NC4=C(C=C(C(=C4)C#N)C#N)[N+](=O)[O-] |
Product Overview
methyl 4-[[6-(4,5-dicyano-2-nitroanilino)-1,3-benzothiazol-2-yl]carbamoyl]benzoate (CAS 540512-85-4), with molecular formula C24H14N6O5S and molecular weight 498.07 g/mol. IUPAC: methyl 4-[[6-(4,5-dicyano-2-nitroanilino)-1,3-benzothiazol-2-yl]carbamoyl]benzoate.
Chemical Property Profile of methyl 4-[[6-(4,5-dicyano-2-nitroanilino)-1,3-benzothiazol-2-yl]carbamoyl]benzoate
Property Insights of methyl 4-[[6-(4,5-dicyano-2-nitroanilino)-1,3-benzothiazol-2-yl]carbamoyl]benzoate
The XLogP value of 4.73036 indicates that methyl 4-[[6-(4,5-dicyano-2-nitroanilino)-1,3-benzothiazol-2-yl]carbamoyl]benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 171.04 Ų indicates high polarity, suggesting methyl 4-[[6-(4,5-dicyano-2-nitroanilino)-1,3-benzothiazol-2-yl]carbamoyl]benzoate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, methyl 4-[[6-(4,5-dicyano-2-nitroanilino)-1,3-benzothiazol-2-yl]carbamoyl]benzoate has 2 hydrogen bond donor(s) and 10 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 methyl 4-[[6-(4,5-dicyano-2-nitroanilino)-1,3-benzothiazol-2-yl]carbamoyl]benzoate?
The CAS number of methyl 4-[[6-(4,5-dicyano-2-nitroanilino)-1,3-benzothiazol-2-yl]carbamoyl]benzoate is 540512-85-4.
What is the molecular formula of methyl 4-[[6-(4,5-dicyano-2-nitroanilino)-1,3-benzothiazol-2-yl]carbamoyl]benzoate?
The molecular formula of methyl 4-[[6-(4,5-dicyano-2-nitroanilino)-1,3-benzothiazol-2-yl]carbamoyl]benzoate is C24H14N6O5S.
What is the molecular weight of methyl 4-[[6-(4,5-dicyano-2-nitroanilino)-1,3-benzothiazol-2-yl]carbamoyl]benzoate?
The molecular weight of methyl 4-[[6-(4,5-dicyano-2-nitroanilino)-1,3-benzothiazol-2-yl]carbamoyl]benzoate is 498.07 g/mol.
Where can I buy methyl 4-[[6-(4,5-dicyano-2-nitroanilino)-1,3-benzothiazol-2-yl]carbamoyl]benzoate?
You can request a quote for methyl 4-[[6-(4,5-dicyano-2-nitroanilino)-1,3-benzothiazol-2-yl]carbamoyl]benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 4-[[6-(4,5-dicyano-2-nitroanilino)-1,3-benzothiazol-2-yl]carbamoyl]benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 4-[[6-(4,5-dicyano-2-nitroanilino)-1,3-benzothiazol-2-yl]carbamoyl]benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.