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

C25H18FN3O2S2 — CID 145116594

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

2-[3-[(4-aminosulfanylphenyl)methyl]-5-(2-fluorophenyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 145116594) has the molecular formula C25H18FN3O2S2 and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-[3-[(4-aminosulfanylphenyl)methyl]-5-(2-fluorophenyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[(4-aminosulfanylphenyl)methyl]-5-(2-fluorophenyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 145116594
• Molecular Formula: C25H18FN3O2S2
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.08
• IUPAC Name: 2-[3-[(4-aminosulfanylphenyl)methyl]-5-(2-fluorophenyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: NSc1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(-c4ccccc4F)cc23)cc1
• InChI: InChI=1S/C25H18FN3O2S2/c26-21-4-2-1-3-19(21)16-7-10-23-20(12-16)17(11-15-5-8-18(33-27)9-6-15)13-29(23)25-28-22(14-32-25)24(30)31/h1-10,12-14H,11,27H2,(H,30,31)
• InChIKey: OPDWACFRDMHIKI-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 81.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	6.15
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)indol-1-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[3-[(4-aminosulfanylphenyl)methyl]-5-(2-fluorophenyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 145116594) is 2-[3-[(4-aminosulfanylphenyl)methyl]-5-(2-fluorophenyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid.

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

The canonical SMILES for 2-[3-[(4-aminosulfanylphenyl)methyl]-5-(2-fluorophenyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid is NSc1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(-c4ccccc4F)cc23)cc1.

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

The InChIKey is OPDWACFRDMHIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O2S2/c26-21-4-2-1-3-19(21)16-7-10-23-20(12-16)17(11-15-5-8-18(33-27)9-6-15)13-29(23)25-28-22(14-32-25)24(30)31/h1-10,12-14H,11,27H2,(H,30,31).

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

2-[3-[(4-aminosulfanylphenyl)methyl]-5-(2-fluorophenyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 475.57 g/mol, XLogP of 6.15, 6 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)indol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 145116594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).