2-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid

C31H22ClN3O4S2 — CID 19713048

About 2-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 19713048) has the molecular formula C31H22ClN3O4S2 and a molecular weight of 600.12 g/mol. Its IUPAC name is 2-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 19713048
• Molecular Formula: C31H22ClN3O4S2
• Molecular Weight: 600.12 g/mol
• Exact Mass: 599.07
• IUPAC Name: 2-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: O=C(O)c1ccccc1C(=O)Nc1ccc(SC(C(=O)Nc2nc(-c3ccccc3Cl)cs2)c2ccccc2)cc1
• InChI: InChI=1S/C31H22ClN3O4S2/c32-25-13-7-6-12-24(25)26-18-40-31(34-26)35-29(37)27(19-8-2-1-3-9-19)41-21-16-14-20(15-17-21)33-28(36)22-10-4-5-11-23(22)30(38)39/h1-18,27H,(H,33,36)(H,38,39)(H,34,35,37)
• InChIKey: AFRCRSOQQAJCJV-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.12
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 19713048) is 2-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)Nc1ccc(SC(C(=O)Nc2nc(-c3ccccc3Cl)cs2)c2ccccc2)cc1.

What is the InChIKey of 2-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The InChIKey is AFRCRSOQQAJCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClN3O4S2/c32-25-13-7-6-12-24(25)26-18-40-31(34-26)35-29(37)27(19-8-2-1-3-9-19)41-21-16-14-20(15-17-21)33-28(36)22-10-4-5-11-23(22)30(38)39/h1-18,27H,(H,33,36)(H,38,39)(H,34,35,37).

What are the key properties of 2-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?

2-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 600.12 g/mol, XLogP of 7.89, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 19713048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).