2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C31H25FN6O2S2 — CID 145434344

About 2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 145434344) has the molecular formula C31H25FN6O2S2 and a molecular weight of 596.71 g/mol. Its IUPAC name is 2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 145434344
• Molecular Formula: C31H25FN6O2S2
• Molecular Weight: 596.71 g/mol
• Exact Mass: 596.15
• IUPAC Name: 2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: NSc1ccc(Cc2c(-c3cccc(-c4nc5ccccc5[nH]4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
• InChI: InChI=1S/C31H25FN6O2S2/c32-22-13-18(10-11-27(22)42-33)12-21-26(14-17-8-9-17)38(31-36-25(16-41-31)30(39)40)37-28(21)19-4-3-5-20(15-19)29-34-23-6-1-2-7-24(23)35-29/h1-7,10-11,13,15-17H,8-9,12,14,33H2,(H,34,35)(H,39,40)
• InChIKey: XZCYXFCSACQZLD-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 122.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.71
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 145434344) is 2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is NSc1ccc(Cc2c(-c3cccc(-c4nc5ccccc5[nH]4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.

What is the InChIKey of 2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is XZCYXFCSACQZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN6O2S2/c32-22-13-18(10-11-27(22)42-33)12-21-26(14-17-8-9-17)38(31-36-25(16-41-31)30(39)40)37-28(21)19-4-3-5-20(15-19)29-34-23-6-1-2-7-24(23)35-29/h1-7,10-11,13,15-17H,8-9,12,14,33H2,(H,34,35)(H,39,40).

What are the key properties of 2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 596.71 g/mol, XLogP of 6.89, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 145434344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).