3-[3-[4-(3-carboxy-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]-2-hydroxypropyl]-N-hydroxy-2-methylimidazol-4-amine oxide

C23H27FN6O6S — CID 163594850

About 3-[3-[4-(3-carboxy-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]-2-hydroxypropyl]-N-hydroxy-2-methylimidazol-4-amine oxide

3-[3-[4-(3-carboxy-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]-2-hydroxypropyl]-N-hydroxy-2-methylimidazol-4-amine oxide (PubChem CID 163594850) has the molecular formula C23H27FN6O6S and a molecular weight of 534.57 g/mol. Its IUPAC name is 3-[3-[4-(3-carboxy-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]-2-hydroxypropyl]-N-hydroxy-2-methylimidazol-4-amine oxide.

Molecular Properties

• Compound Name: 3-[3-[4-(3-carboxy-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]-2-hydroxypropyl]-N-hydroxy-2-methylimidazol-4-amine oxide
• PubChem CID: 163594850
• Molecular Formula: C23H27FN6O6S
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.17
• IUPAC Name: 3-[3-[4-(3-carboxy-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]-2-hydroxypropyl]-N-hydroxy-2-methylimidazol-4-amine oxide
• SMILES: Cc1ncc([NH+]([O-])O)n1CC(O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1
• InChI: InChI=1S/C23H27FN6O6S/c1-12-25-9-19(30(35)36)28(12)11-14(31)10-26-3-5-27(6-4-26)18-8-17-15(7-16(18)24)21(32)20(23(33)34)22-29(17)13(2)37-22/h7-9,13-14,30-31,35H,3-6,10-11H2,1-2H3,(H,33,34)
• InChIKey: GSONRKOEWVFMOA-UHFFFAOYSA-N
• XLogP: 0.55
• TPSA: 151.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(3-carboxy-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]-2-hydroxypropyl]-N-hydroxy-2-methylimidazol-4-amine oxide?

The IUPAC name of 3-[3-[4-(3-carboxy-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]-2-hydroxypropyl]-N-hydroxy-2-methylimidazol-4-amine oxide (CID 163594850) is 3-[3-[4-(3-carboxy-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]-2-hydroxypropyl]-N-hydroxy-2-methylimidazol-4-amine oxide.

What is the SMILES notation for 3-[3-[4-(3-carboxy-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]-2-hydroxypropyl]-N-hydroxy-2-methylimidazol-4-amine oxide?

The canonical SMILES for 3-[3-[4-(3-carboxy-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]-2-hydroxypropyl]-N-hydroxy-2-methylimidazol-4-amine oxide is Cc1ncc([NH+]([O-])O)n1CC(O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1.

What is the InChIKey of 3-[3-[4-(3-carboxy-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]-2-hydroxypropyl]-N-hydroxy-2-methylimidazol-4-amine oxide?

The InChIKey is GSONRKOEWVFMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O6S/c1-12-25-9-19(30(35)36)28(12)11-14(31)10-26-3-5-27(6-4-26)18-8-17-15(7-16(18)24)21(32)20(23(33)34)22-29(17)13(2)37-22/h7-9,13-14,30-31,35H,3-6,10-11H2,1-2H3,(H,33,34).

What are the key properties of 3-[3-[4-(3-carboxy-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]-2-hydroxypropyl]-N-hydroxy-2-methylimidazol-4-amine oxide?

3-[3-[4-(3-carboxy-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]-2-hydroxypropyl]-N-hydroxy-2-methylimidazol-4-amine oxide has a molecular weight of 534.57 g/mol, XLogP of 0.55, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(3-carboxy-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]-2-hydroxypropyl]-N-hydroxy-2-methylimidazol-4-amine oxide is sourced from PubChem (CID 163594850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).