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

C33H33FN4O8S — CID 163322948

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

1-cyclopropyl-7-[4-[4-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 163322948) has the molecular formula C33H33FN4O8S and a molecular weight of 664.71 g/mol. Its IUPAC name is 1-cyclopropyl-7-[4-[4-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[4-[4-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 163322948
• Molecular Formula: C33H33FN4O8S
• Molecular Weight: 664.71 g/mol
• Exact Mass: 664.20
• IUPAC Name: 1-cyclopropyl-7-[4-[4-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1ccc(/C=C2/SC(=O)N(CCCC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)C2=O)cc1OC
• InChI: InChI=1S/C33H33FN4O8S/c1-45-26-8-5-19(14-27(26)46-2)15-28-31(41)37(33(44)47-28)9-3-4-29(39)36-12-10-35(11-13-36)25-17-24-21(16-23(25)34)30(40)22(32(42)43)18-38(24)20-6-7-20/h5,8,14-18,20H,3-4,6-7,9-13H2,1-2H3,(H,42,43)/b28-15+
• InChIKey: IPRGTIIZQMGCBB-RWPZCVJISA-N
• XLogP: 4.36
• TPSA: 138.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.71
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 1-cyclopropyl-7-[4-[4-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 163322948) is 1-cyclopropyl-7-[4-[4-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 1-cyclopropyl-7-[4-[4-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is COc1ccc(/C=C2/SC(=O)N(CCCC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)C2=O)cc1OC.

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

The InChIKey is IPRGTIIZQMGCBB-RWPZCVJISA-N. The full InChI is InChI=1S/C33H33FN4O8S/c1-45-26-8-5-19(14-27(26)46-2)15-28-31(41)37(33(44)47-28)9-3-4-29(39)36-12-10-35(11-13-36)25-17-24-21(16-23(25)34)30(40)22(32(42)43)18-38(24)20-6-7-20/h5,8,14-18,20H,3-4,6-7,9-13H2,1-2H3,(H,42,43)/b28-15+.

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

1-cyclopropyl-7-[4-[4-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 664.71 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[4-[4-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 163322948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).