5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[(2-methylpyrazol-3-yl)methylcarbamoyl]phenyl]benzoic acid

C28H20Cl2N4O3S — CID 71534656

About 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[(2-methylpyrazol-3-yl)methylcarbamoyl]phenyl]benzoic acid

5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[(2-methylpyrazol-3-yl)methylcarbamoyl]phenyl]benzoic acid (PubChem CID 71534656) has the molecular formula C28H20Cl2N4O3S and a molecular weight of 563.47 g/mol. Its IUPAC name is 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[(2-methylpyrazol-3-yl)methylcarbamoyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[(2-methylpyrazol-3-yl)methylcarbamoyl]phenyl]benzoic acid
• PubChem CID: 71534656
• Molecular Formula: C28H20Cl2N4O3S
• Molecular Weight: 563.47 g/mol
• Exact Mass: 562.06
• IUPAC Name: 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[(2-methylpyrazol-3-yl)methylcarbamoyl]phenyl]benzoic acid
• SMILES: Cn1nccc1CNC(=O)c1ccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2C(=O)O)cc1
• InChI: InChI=1S/C28H20Cl2N4O3S/c1-34-20(10-11-32-34)14-31-26(35)17-4-2-16(3-5-17)21-8-6-19(12-22(21)28(36)37)27-33-25(15-38-27)18-7-9-23(29)24(30)13-18/h2-13,15H,14H2,1H3,(H,31,35)(H,36,37)
• InChIKey: IBGCHEOOIZCRIM-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.47
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[(2-methylpyrazol-3-yl)methylcarbamoyl]phenyl]benzoic acid?

The IUPAC name of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[(2-methylpyrazol-3-yl)methylcarbamoyl]phenyl]benzoic acid (CID 71534656) is 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[(2-methylpyrazol-3-yl)methylcarbamoyl]phenyl]benzoic acid.

What is the SMILES notation for 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[(2-methylpyrazol-3-yl)methylcarbamoyl]phenyl]benzoic acid?

The canonical SMILES for 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[(2-methylpyrazol-3-yl)methylcarbamoyl]phenyl]benzoic acid is Cn1nccc1CNC(=O)c1ccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2C(=O)O)cc1.

What is the InChIKey of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[(2-methylpyrazol-3-yl)methylcarbamoyl]phenyl]benzoic acid?

The InChIKey is IBGCHEOOIZCRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2N4O3S/c1-34-20(10-11-32-34)14-31-26(35)17-4-2-16(3-5-17)21-8-6-19(12-22(21)28(36)37)27-33-25(15-38-27)18-7-9-23(29)24(30)13-18/h2-13,15H,14H2,1H3,(H,31,35)(H,36,37).

What are the key properties of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[(2-methylpyrazol-3-yl)methylcarbamoyl]phenyl]benzoic acid?

5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[(2-methylpyrazol-3-yl)methylcarbamoyl]phenyl]benzoic acid has a molecular weight of 563.47 g/mol, XLogP of 6.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[(2-methylpyrazol-3-yl)methylcarbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 71534656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).