[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate

C24H26FN5O4S — CID 46861165

About [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate

[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 46861165) has the molecular formula C24H26FN5O4S and a molecular weight of 499.57 g/mol. Its IUPAC name is [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate
• PubChem CID: 46861165
• Molecular Formula: C24H26FN5O4S
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.17
• IUPAC Name: [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate
• SMILES: CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC(=O)Nc2nccs2)cn3C2CC2)CC1
• InChI: InChI=1S/C24H26FN5O4S/c1-2-28-6-8-29(9-7-28)20-12-19-16(11-18(20)25)22(32)17(13-30(19)15-3-4-15)23(33)34-14-21(31)27-24-26-5-10-35-24/h5,10-13,15H,2-4,6-9,14H2,1H3,(H,26,27,31)
• InChIKey: VGSXSCSRLSCWLN-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate?

The IUPAC name of [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate (CID 46861165) is [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate?

The canonical SMILES for [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate is CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC(=O)Nc2nccs2)cn3C2CC2)CC1.

What is the InChIKey of [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate?

The InChIKey is VGSXSCSRLSCWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O4S/c1-2-28-6-8-29(9-7-28)20-12-19-16(11-18(20)25)22(32)17(13-30(19)15-3-4-15)23(33)34-14-21(31)27-24-26-5-10-35-24/h5,10-13,15H,2-4,6-9,14H2,1H3,(H,26,27,31).

What are the key properties of [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate?

[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 499.57 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 46861165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).