6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-(2,3,4-trifluorophenyl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

C22H17F4N3O3S — CID 67868039

About 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-(2,3,4-trifluorophenyl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-(2,3,4-trifluorophenyl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (PubChem CID 67868039) has the molecular formula C22H17F4N3O3S and a molecular weight of 479.46 g/mol. Its IUPAC name is 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-(2,3,4-trifluorophenyl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-(2,3,4-trifluorophenyl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
• PubChem CID: 67868039
• Molecular Formula: C22H17F4N3O3S
• Molecular Weight: 479.46 g/mol
• Exact Mass: 479.09
• IUPAC Name: 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-(2,3,4-trifluorophenyl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
• SMILES: CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(c3ccc(F)c(F)c3F)S2)CC1
• InChI: InChI=1S/C22H17F4N3O3S/c1-27-4-6-28(7-5-27)15-9-14-11(8-13(15)24)19(30)16(22(31)32)21-29(14)20(33-21)10-2-3-12(23)18(26)17(10)25/h2-3,8-9,20H,4-7H2,1H3,(H,31,32)
• InChIKey: GRZPMOBWJVSWHJ-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.46
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-(2,3,4-trifluorophenyl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?

The IUPAC name of 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-(2,3,4-trifluorophenyl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (CID 67868039) is 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-(2,3,4-trifluorophenyl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.

What is the SMILES notation for 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-(2,3,4-trifluorophenyl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?

The canonical SMILES for 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-(2,3,4-trifluorophenyl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(c3ccc(F)c(F)c3F)S2)CC1.

What is the InChIKey of 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-(2,3,4-trifluorophenyl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?

The InChIKey is GRZPMOBWJVSWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N3O3S/c1-27-4-6-28(7-5-27)15-9-14-11(8-13(15)24)19(30)16(22(31)32)21-29(14)20(33-21)10-2-3-12(23)18(26)17(10)25/h2-3,8-9,20H,4-7H2,1H3,(H,31,32).

What are the key properties of 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-(2,3,4-trifluorophenyl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?

6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-(2,3,4-trifluorophenyl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid has a molecular weight of 479.46 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-(2,3,4-trifluorophenyl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is sourced from PubChem (CID 67868039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).