2-[4-[(4-aminosulfanylphenyl)methyl]-5-[(2,2-difluorocyclopropyl)methyl]-3-(3-phenylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C30H24F2N4O2S2 — CID 156568471

About 2-[4-[(4-aminosulfanylphenyl)methyl]-5-[(2,2-difluorocyclopropyl)methyl]-3-(3-phenylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[4-[(4-aminosulfanylphenyl)methyl]-5-[(2,2-difluorocyclopropyl)methyl]-3-(3-phenylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 156568471) has the molecular formula C30H24F2N4O2S2 and a molecular weight of 574.68 g/mol. Its IUPAC name is 2-[4-[(4-aminosulfanylphenyl)methyl]-5-[(2,2-difluorocyclopropyl)methyl]-3-(3-phenylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[(4-aminosulfanylphenyl)methyl]-5-[(2,2-difluorocyclopropyl)methyl]-3-(3-phenylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 156568471
• Molecular Formula: C30H24F2N4O2S2
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.13
• IUPAC Name: 2-[4-[(4-aminosulfanylphenyl)methyl]-5-[(2,2-difluorocyclopropyl)methyl]-3-(3-phenylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: NSc1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2(F)F)cc1
• InChI: InChI=1S/C30H24F2N4O2S2/c31-30(32)16-22(30)15-26-24(13-18-9-11-23(40-33)12-10-18)27(35-36(26)29-34-25(17-39-29)28(37)38)21-8-4-7-20(14-21)19-5-2-1-3-6-19/h1-12,14,17,22H,13,15-16,33H2,(H,37,38)
• InChIKey: TVEPIZSFOAWUCY-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 94.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-aminosulfanylphenyl)methyl]-5-[(2,2-difluorocyclopropyl)methyl]-3-(3-phenylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[4-[(4-aminosulfanylphenyl)methyl]-5-[(2,2-difluorocyclopropyl)methyl]-3-(3-phenylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 156568471) is 2-[4-[(4-aminosulfanylphenyl)methyl]-5-[(2,2-difluorocyclopropyl)methyl]-3-(3-phenylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[4-[(4-aminosulfanylphenyl)methyl]-5-[(2,2-difluorocyclopropyl)methyl]-3-(3-phenylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[4-[(4-aminosulfanylphenyl)methyl]-5-[(2,2-difluorocyclopropyl)methyl]-3-(3-phenylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is NSc1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2(F)F)cc1.

What is the InChIKey of 2-[4-[(4-aminosulfanylphenyl)methyl]-5-[(2,2-difluorocyclopropyl)methyl]-3-(3-phenylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is TVEPIZSFOAWUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N4O2S2/c31-30(32)16-22(30)15-26-24(13-18-9-11-23(40-33)12-10-18)27(35-36(26)29-34-25(17-39-29)28(37)38)21-8-4-7-20(14-21)19-5-2-1-3-6-19/h1-12,14,17,22H,13,15-16,33H2,(H,37,38).

What are the key properties of 2-[4-[(4-aminosulfanylphenyl)methyl]-5-[(2,2-difluorocyclopropyl)methyl]-3-(3-phenylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

2-[4-[(4-aminosulfanylphenyl)methyl]-5-[(2,2-difluorocyclopropyl)methyl]-3-(3-phenylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 574.68 g/mol, XLogP of 7.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-aminosulfanylphenyl)methyl]-5-[(2,2-difluorocyclopropyl)methyl]-3-(3-phenylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 156568471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).