7-[4-[2-[1-chloro-3-[5-(hydroxyamino)-2-methylimidazol-1-yl]propan-2-yl]oxy-2-oxoethyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

C25H28ClFN6O6S — CID 118288286

About 7-[4-[2-[1-chloro-3-[5-(hydroxyamino)-2-methylimidazol-1-yl]propan-2-yl]oxy-2-oxoethyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

7-[4-[2-[1-chloro-3-[5-(hydroxyamino)-2-methylimidazol-1-yl]propan-2-yl]oxy-2-oxoethyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (PubChem CID 118288286) has the molecular formula C25H28ClFN6O6S and a molecular weight of 595.05 g/mol. Its IUPAC name is 7-[4-[2-[1-chloro-3-[5-(hydroxyamino)-2-methylimidazol-1-yl]propan-2-yl]oxy-2-oxoethyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[2-[1-chloro-3-[5-(hydroxyamino)-2-methylimidazol-1-yl]propan-2-yl]oxy-2-oxoethyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
• PubChem CID: 118288286
• Molecular Formula: C25H28ClFN6O6S
• Molecular Weight: 595.05 g/mol
• Exact Mass: 594.15
• IUPAC Name: 7-[4-[2-[1-chloro-3-[5-(hydroxyamino)-2-methylimidazol-1-yl]propan-2-yl]oxy-2-oxoethyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
• SMILES: Cc1ncc(NO)n1CC(CCl)OC(=O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1
• InChI: InChI=1S/C25H28ClFN6O6S/c1-13-28-10-20(29-38)32(13)11-15(9-26)39-21(34)12-30-3-5-31(6-4-30)19-8-18-16(7-17(19)27)23(35)22(25(36)37)24-33(18)14(2)40-24/h7-8,10,14-15,29,38H,3-6,9,11-12H2,1-2H3,(H,36,37)
• InChIKey: CPPIWCFEWQAVFR-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 142.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.05
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-[1-chloro-3-[5-(hydroxyamino)-2-methylimidazol-1-yl]propan-2-yl]oxy-2-oxoethyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[2-[1-chloro-3-[5-(hydroxyamino)-2-methylimidazol-1-yl]propan-2-yl]oxy-2-oxoethyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (CID 118288286) is 7-[4-[2-[1-chloro-3-[5-(hydroxyamino)-2-methylimidazol-1-yl]propan-2-yl]oxy-2-oxoethyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[2-[1-chloro-3-[5-(hydroxyamino)-2-methylimidazol-1-yl]propan-2-yl]oxy-2-oxoethyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[2-[1-chloro-3-[5-(hydroxyamino)-2-methylimidazol-1-yl]propan-2-yl]oxy-2-oxoethyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is Cc1ncc(NO)n1CC(CCl)OC(=O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1.

What is the InChIKey of 7-[4-[2-[1-chloro-3-[5-(hydroxyamino)-2-methylimidazol-1-yl]propan-2-yl]oxy-2-oxoethyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?

The InChIKey is CPPIWCFEWQAVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN6O6S/c1-13-28-10-20(29-38)32(13)11-15(9-26)39-21(34)12-30-3-5-31(6-4-30)19-8-18-16(7-17(19)27)23(35)22(25(36)37)24-33(18)14(2)40-24/h7-8,10,14-15,29,38H,3-6,9,11-12H2,1-2H3,(H,36,37).

What are the key properties of 7-[4-[2-[1-chloro-3-[5-(hydroxyamino)-2-methylimidazol-1-yl]propan-2-yl]oxy-2-oxoethyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?

7-[4-[2-[1-chloro-3-[5-(hydroxyamino)-2-methylimidazol-1-yl]propan-2-yl]oxy-2-oxoethyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid has a molecular weight of 595.05 g/mol, XLogP of 2.74, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[2-[1-chloro-3-[5-(hydroxyamino)-2-methylimidazol-1-yl]propan-2-yl]oxy-2-oxoethyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is sourced from PubChem (CID 118288286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).