8-chloro-1-cyclopropyl-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

C26H29ClFN5O4S — CID 164614225

About 8-chloro-1-cyclopropyl-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

8-chloro-1-cyclopropyl-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 164614225) has the molecular formula C26H29ClFN5O4S and a molecular weight of 562.07 g/mol. Its IUPAC name is 8-chloro-1-cyclopropyl-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: 8-chloro-1-cyclopropyl-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: 164614225
• Molecular Formula: C26H29ClFN5O4S
• Molecular Weight: 562.07 g/mol
• Exact Mass: 561.16
• IUPAC Name: 8-chloro-1-cyclopropyl-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: CC(C)(C)O/N=C(\CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CC1)c1nccs1
• InChI: InChI=1S/C26H29ClFN5O4S/c1-26(2,3)37-30-19(24-29-6-11-38-24)14-31-7-9-32(10-8-31)22-18(28)12-16-21(20(22)27)33(15-4-5-15)13-17(23(16)34)25(35)36/h6,11-13,15H,4-5,7-10,14H2,1-3H3,(H,35,36)/b30-19+
• InChIKey: ABWSUFBWCGBNHO-NDZAJKAJSA-N
• XLogP: 4.62
• TPSA: 100.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.07
LogP ≤ 5	4.62
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 8-chloro-1-cyclopropyl-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 8-chloro-1-cyclopropyl-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 164614225) is 8-chloro-1-cyclopropyl-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 8-chloro-1-cyclopropyl-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 8-chloro-1-cyclopropyl-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 CC(C)(C)O/N=C(\CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CC1)c1nccs1.

What is the InChIKey of 8-chloro-1-cyclopropyl-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 ABWSUFBWCGBNHO-NDZAJKAJSA-N. The full InChI is InChI=1S/C26H29ClFN5O4S/c1-26(2,3)37-30-19(24-29-6-11-38-24)14-31-7-9-32(10-8-31)22-18(28)12-16-21(20(22)27)33(15-4-5-15)13-17(23(16)34)25(35)36/h6,11-13,15H,4-5,7-10,14H2,1-3H3,(H,35,36)/b30-19+.

What are the key properties of 8-chloro-1-cyclopropyl-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?

8-chloro-1-cyclopropyl-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 562.07 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-cyclopropyl-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 164614225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).