1-ethyl-6-fluoro-7-[4-[(2E)-2-[(2-methylpropan-2-yl)oxyimino]-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C25H30FN5O4S — CID 164613949

About 1-ethyl-6-fluoro-7-[4-[(2E)-2-[(2-methylpropan-2-yl)oxyimino]-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-ethyl-6-fluoro-7-[4-[(2E)-2-[(2-methylpropan-2-yl)oxyimino]-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 164613949) has the molecular formula C25H30FN5O4S and a molecular weight of 515.61 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-7-[4-[(2E)-2-[(2-methylpropan-2-yl)oxyimino]-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-ethyl-6-fluoro-7-[4-[(2E)-2-[(2-methylpropan-2-yl)oxyimino]-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 164613949
• Molecular Formula: C25H30FN5O4S
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.20
• IUPAC Name: 1-ethyl-6-fluoro-7-[4-[(2E)-2-[(2-methylpropan-2-yl)oxyimino]-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N\OC(C)(C)C)c4nccs4)CC3)cc21
• InChI: InChI=1S/C25H30FN5O4S/c1-5-30-14-17(24(33)34)22(32)16-12-18(26)21(13-20(16)30)31-9-7-29(8-10-31)15-19(23-27-6-11-36-23)28-35-25(2,3)4/h6,11-14H,5,7-10,15H2,1-4H3,(H,33,34)/b28-19+
• InChIKey: SDAXYCVHIFEVCL-TURZUDJPSA-N
• XLogP: 3.66
• TPSA: 100.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-7-[4-[(2E)-2-[(2-methylpropan-2-yl)oxyimino]-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-ethyl-6-fluoro-7-[4-[(2E)-2-[(2-methylpropan-2-yl)oxyimino]-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 164613949) is 1-ethyl-6-fluoro-7-[4-[(2E)-2-[(2-methylpropan-2-yl)oxyimino]-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-ethyl-6-fluoro-7-[4-[(2E)-2-[(2-methylpropan-2-yl)oxyimino]-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-ethyl-6-fluoro-7-[4-[(2E)-2-[(2-methylpropan-2-yl)oxyimino]-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N\OC(C)(C)C)c4nccs4)CC3)cc21.

What is the InChIKey of 1-ethyl-6-fluoro-7-[4-[(2E)-2-[(2-methylpropan-2-yl)oxyimino]-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is SDAXYCVHIFEVCL-TURZUDJPSA-N. The full InChI is InChI=1S/C25H30FN5O4S/c1-5-30-14-17(24(33)34)22(32)16-12-18(26)21(13-20(16)30)31-9-7-29(8-10-31)15-19(23-27-6-11-36-23)28-35-25(2,3)4/h6,11-14H,5,7-10,15H2,1-4H3,(H,33,34)/b28-19+.

What are the key properties of 1-ethyl-6-fluoro-7-[4-[(2E)-2-[(2-methylpropan-2-yl)oxyimino]-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

1-ethyl-6-fluoro-7-[4-[(2E)-2-[(2-methylpropan-2-yl)oxyimino]-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 515.61 g/mol, XLogP of 3.66, 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-[(2E)-2-[(2-methylpropan-2-yl)oxyimino]-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 164613949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).