1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid

C26H25FN6O3S — CID 155815193

About 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid (PubChem CID 155815193) has the molecular formula C26H25FN6O3S and a molecular weight of 520.59 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid
• PubChem CID: 155815193
• Molecular Formula: C26H25FN6O3S
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.17
• IUPAC Name: 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4n[nH]c(=S)n4-c4ccccc4)CC3)c(F)cc2c1=O
• InChI: InChI=1S/C26H25FN6O3S/c27-20-12-18-21(32(16-6-7-16)14-19(24(18)34)25(35)36)13-22(20)31-10-8-30(9-11-31)15-23-28-29-26(37)33(23)17-4-2-1-3-5-17/h1-5,12-14,16H,6-11,15H2,(H,29,37)(H,35,36)
• InChIKey: TVDDVUDFAYVHFP-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 99.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid (CID 155815193) is 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4n[nH]c(=S)n4-c4ccccc4)CC3)c(F)cc2c1=O.

What is the InChIKey of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid?

The InChIKey is TVDDVUDFAYVHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O3S/c27-20-12-18-21(32(16-6-7-16)14-19(24(18)34)25(35)36)13-22(20)31-10-8-30(9-11-31)15-23-28-29-26(37)33(23)17-4-2-1-3-5-17/h1-5,12-14,16H,6-11,15H2,(H,29,37)(H,35,36).

What are the key properties of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid?

1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid has a molecular weight of 520.59 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 155815193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).