1-ethyl-6-fluoro-7-[4-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C29H27FN4O7S — CID 171343274

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

1-ethyl-6-fluoro-7-[4-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 171343274) has the molecular formula C29H27FN4O7S and a molecular weight of 594.62 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-7-[4-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-ethyl-6-fluoro-7-[4-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 171343274
• Molecular Formula: C29H27FN4O7S
• Molecular Weight: 594.62 g/mol
• Exact Mass: 594.16
• IUPAC Name: 1-ethyl-6-fluoro-7-[4-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CN4C(=O)S/C(=C\c5ccc(OC)cc5)C4=O)CC3)cc21
• InChI: InChI=1S/C29H27FN4O7S/c1-3-31-15-20(28(38)39)26(36)19-13-21(30)23(14-22(19)31)32-8-10-33(11-9-32)25(35)16-34-27(37)24(42-29(34)40)12-17-4-6-18(41-2)7-5-17/h4-7,12-15H,3,8-11,16H2,1-2H3,(H,38,39)/b24-12-
• InChIKey: VZNLODWKDFCJMT-MSXFZWOLSA-N
• XLogP: 3.25
• TPSA: 129.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.62
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-ethyl-6-fluoro-7-[4-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-ethyl-6-fluoro-7-[4-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 171343274) is 1-ethyl-6-fluoro-7-[4-[2-[(5Z)-5-[(4-methoxyphenyl)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-ethyl-6-fluoro-7-[4-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-ethyl-6-fluoro-7-[4-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CN4C(=O)S/C(=C\c5ccc(OC)cc5)C4=O)CC3)cc21.

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

The InChIKey is VZNLODWKDFCJMT-MSXFZWOLSA-N. The full InChI is InChI=1S/C29H27FN4O7S/c1-3-31-15-20(28(38)39)26(36)19-13-21(30)23(14-22(19)31)32-8-10-33(11-9-32)25(35)16-34-27(37)24(42-29(34)40)12-17-4-6-18(41-2)7-5-17/h4-7,12-15H,3,8-11,16H2,1-2H3,(H,38,39)/b24-12-.

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

1-ethyl-6-fluoro-7-[4-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 594.62 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-6-fluoro-7-[4-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 171343274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).