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

C32H31FN4O6S — CID 169448232

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

1-cyclopropyl-6-fluoro-7-[4-[4-[(5E)-5-[(2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 169448232) has the molecular formula C32H31FN4O6S and a molecular weight of 618.69 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[4-[(5E)-5-[(2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-7-[4-[4-[(5E)-5-[(2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 169448232
• Molecular Formula: C32H31FN4O6S
• Molecular Weight: 618.69 g/mol
• Exact Mass: 618.19
• IUPAC Name: 1-cyclopropyl-6-fluoro-7-[4-[4-[(5E)-5-[(2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: Cc1ccccc1/C=C1/SC(=O)N(CCCC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)C1=O
• InChI: InChI=1S/C32H31FN4O6S/c1-19-5-2-3-6-20(19)15-27-30(40)36(32(43)44-27)10-4-7-28(38)35-13-11-34(12-14-35)26-17-25-22(16-24(26)33)29(39)23(31(41)42)18-37(25)21-8-9-21/h2-3,5-6,15-18,21H,4,7-14H2,1H3,(H,41,42)/b27-15+
• InChIKey: DTOAXTRYGMVTEU-JFLMPSFJSA-N
• XLogP: 4.65
• TPSA: 120.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.69
LogP ≤ 5	4.65
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-[4-[(5E)-5-[(2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[4-[(5E)-5-[(2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 169448232) is 1-cyclopropyl-6-fluoro-7-[4-[4-[(5E)-5-[(2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[4-[(5E)-5-[(2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is Cc1ccccc1/C=C1/SC(=O)N(CCCC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)C1=O.

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

The InChIKey is DTOAXTRYGMVTEU-JFLMPSFJSA-N. The full InChI is InChI=1S/C32H31FN4O6S/c1-19-5-2-3-6-20(19)15-27-30(40)36(32(43)44-27)10-4-7-28(38)35-13-11-34(12-14-35)26-17-25-22(16-24(26)33)29(39)23(31(41)42)18-37(25)21-8-9-21/h2-3,5-6,15-18,21H,4,7-14H2,1H3,(H,41,42)/b27-15+.

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

1-cyclopropyl-6-fluoro-7-[4-[4-[(5E)-5-[(2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 618.69 g/mol, XLogP of 4.65, 8 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-[4-[(5E)-5-[(2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 169448232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).