2-[4-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid

C27H21FN2O4S2 — CID 161164221

About 2-[4-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[4-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 161164221) has the molecular formula C27H21FN2O4S2 and a molecular weight of 520.61 g/mol. Its IUPAC name is 2-[4-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 161164221
• Molecular Formula: C27H21FN2O4S2
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.09
• IUPAC Name: 2-[4-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: CS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cccc(Cc4ccccc4F)c23)cc1
• InChI: InChI=1S/C27H21FN2O4S2/c1-36(33,34)21-11-9-17(10-12-21)13-20-15-30(27-29-23(16-35-27)26(31)32)24-8-4-6-19(25(20)24)14-18-5-2-3-7-22(18)28/h2-12,15-16H,13-14H2,1H3,(H,31,32)
• InChIKey: ULAYLGUQOJTICT-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 89.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[4-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 161164221) is 2-[4-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[4-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[4-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid is CS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cccc(Cc4ccccc4F)c23)cc1.

What is the InChIKey of 2-[4-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is ULAYLGUQOJTICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O4S2/c1-36(33,34)21-11-9-17(10-12-21)13-20-15-30(27-29-23(16-35-27)26(31)32)24-8-4-6-19(25(20)24)14-18-5-2-3-7-22(18)28/h2-12,15-16H,13-14H2,1H3,(H,31,32).

What are the key properties of 2-[4-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?

2-[4-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 520.61 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 161164221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).