2-[3-[(4-aminosulfanylphenyl)methyl]-5-[(2-fluorophenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid

C26H20FN3O2S2 — CID 145116571

About 2-[3-[(4-aminosulfanylphenyl)methyl]-5-[(2-fluorophenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[3-[(4-aminosulfanylphenyl)methyl]-5-[(2-fluorophenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 145116571) has the molecular formula C26H20FN3O2S2 and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-[3-[(4-aminosulfanylphenyl)methyl]-5-[(2-fluorophenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[(4-aminosulfanylphenyl)methyl]-5-[(2-fluorophenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 145116571
• Molecular Formula: C26H20FN3O2S2
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.10
• IUPAC Name: 2-[3-[(4-aminosulfanylphenyl)methyl]-5-[(2-fluorophenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: NSc1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(Cc4ccccc4F)cc23)cc1
• InChI: InChI=1S/C26H20FN3O2S2/c27-22-4-2-1-3-18(22)12-17-7-10-24-21(13-17)19(11-16-5-8-20(34-28)9-6-16)14-30(24)26-29-23(15-33-26)25(31)32/h1-10,13-15H,11-12,28H2,(H,31,32)
• InChIKey: RNMBHGGVDNKASQ-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 81.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-aminosulfanylphenyl)methyl]-5-[(2-fluorophenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[3-[(4-aminosulfanylphenyl)methyl]-5-[(2-fluorophenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 145116571) is 2-[3-[(4-aminosulfanylphenyl)methyl]-5-[(2-fluorophenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid.

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

The canonical SMILES for 2-[3-[(4-aminosulfanylphenyl)methyl]-5-[(2-fluorophenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid is NSc1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(Cc4ccccc4F)cc23)cc1.

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

The InChIKey is RNMBHGGVDNKASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O2S2/c27-22-4-2-1-3-18(22)12-17-7-10-24-21(13-17)19(11-16-5-8-20(34-28)9-6-16)14-30(24)26-29-23(15-33-26)25(31)32/h1-10,13-15H,11-12,28H2,(H,31,32).

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

2-[3-[(4-aminosulfanylphenyl)methyl]-5-[(2-fluorophenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 489.60 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-aminosulfanylphenyl)methyl]-5-[(2-fluorophenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 145116571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).