1-cyclopropyl-6-fluoro-7-[4-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C29H24F2N4O6S — CID 165411747

About 1-cyclopropyl-6-fluoro-7-[4-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[4-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 165411747) has the molecular formula C29H24F2N4O6S and a molecular weight of 594.60 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-7-[4-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 165411747
• Molecular Formula: C29H24F2N4O6S
• Molecular Weight: 594.60 g/mol
• Exact Mass: 594.14
• IUPAC Name: 1-cyclopropyl-6-fluoro-7-[4-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CN4C(=O)S/C(=C/c5ccc(F)cc5)C4=O)CC3)c(F)cc2c1=O
• InChI: InChI=1S/C29H24F2N4O6S/c30-17-3-1-16(2-4-17)11-24-27(38)35(29(41)42-24)15-25(36)33-9-7-32(8-10-33)23-13-22-19(12-21(23)31)26(37)20(28(39)40)14-34(22)18-5-6-18/h1-4,11-14,18H,5-10,15H2,(H,39,40)/b24-11+
• InChIKey: VVOJUXUJFGTNNI-BHGWPJFGSA-N
• XLogP: 3.70
• TPSA: 120.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.60
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 165411747) is 1-cyclopropyl-6-fluoro-7-[4-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[4-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CN4C(=O)S/C(=C/c5ccc(F)cc5)C4=O)CC3)c(F)cc2c1=O.

What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[4-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is VVOJUXUJFGTNNI-BHGWPJFGSA-N. The full InChI is InChI=1S/C29H24F2N4O6S/c30-17-3-1-16(2-4-17)11-24-27(38)35(29(41)42-24)15-25(36)33-9-7-32(8-10-33)23-13-22-19(12-21(23)31)26(37)20(28(39)40)14-34(22)18-5-6-18/h1-4,11-14,18H,5-10,15H2,(H,39,40)/b24-11+.

What are the key properties of 1-cyclopropyl-6-fluoro-7-[4-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-6-fluoro-7-[4-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 594.60 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-7-[4-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 165411747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).