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

C26H20FN3O3S2 — CID 145116539

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

2-[4-[(2-fluorophenyl)methyl]-3-[(4-sulfinamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 145116539) has the molecular formula C26H20FN3O3S2 and a molecular weight of 505.60 g/mol. Its IUPAC name is 2-[4-[(2-fluorophenyl)methyl]-3-[(4-sulfinamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[(2-fluorophenyl)methyl]-3-[(4-sulfinamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 145116539
• Molecular Formula: C26H20FN3O3S2
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.09
• IUPAC Name: 2-[4-[(2-fluorophenyl)methyl]-3-[(4-sulfinamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: NS(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cccc(Cc4ccccc4F)c23)cc1
• InChI: InChI=1S/C26H20FN3O3S2/c27-21-6-2-1-4-17(21)13-18-5-3-7-23-24(18)19(12-16-8-10-20(11-9-16)35(28)33)14-30(23)26-29-22(15-34-26)25(31)32/h1-11,14-15H,12-13,28H2,(H,31,32)
• InChIKey: HHPCDFKJIKZRNM-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 98.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(2-fluorophenyl)methyl]-3-[(4-sulfinamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 145116539) is 2-[4-[(2-fluorophenyl)methyl]-3-[(4-sulfinamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid.

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

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

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

The InChIKey is HHPCDFKJIKZRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O3S2/c27-21-6-2-1-4-17(21)13-18-5-3-7-23-24(18)19(12-16-8-10-20(11-9-16)35(28)33)14-30(23)26-29-22(15-34-26)25(31)32/h1-11,14-15H,12-13,28H2,(H,31,32).

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

2-[4-[(2-fluorophenyl)methyl]-3-[(4-sulfinamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 505.60 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-fluorophenyl)methyl]-3-[(4-sulfinamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 145116539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).