6-fluoro-8-methoxy-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1-phenyl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

C27H24FN3O7S — CID 14721220

About 6-fluoro-8-methoxy-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1-phenyl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

6-fluoro-8-methoxy-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1-phenyl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (PubChem CID 14721220) has the molecular formula C27H24FN3O7S and a molecular weight of 553.57 g/mol. Its IUPAC name is 6-fluoro-8-methoxy-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1-phenyl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-fluoro-8-methoxy-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1-phenyl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
• PubChem CID: 14721220
• Molecular Formula: C27H24FN3O7S
• Molecular Weight: 553.57 g/mol
• Exact Mass: 553.13
• IUPAC Name: 6-fluoro-8-methoxy-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1-phenyl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
• SMILES: COc1c(N2CCN(Cc3oc(=O)oc3C)CC2)c(F)cc2c(=O)c(C(=O)O)c3n(c12)C(c1ccccc1)S3
• InChI: InChI=1S/C27H24FN3O7S/c1-14-18(38-27(35)37-14)13-29-8-10-30(11-9-29)21-17(28)12-16-20(23(21)36-2)31-24(15-6-4-3-5-7-15)39-25(31)19(22(16)32)26(33)34/h3-7,12,24H,8-11,13H2,1-2H3,(H,33,34)
• InChIKey: JSCRCOBELNQLAL-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 118.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.57
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-8-methoxy-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1-phenyl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?

The IUPAC name of 6-fluoro-8-methoxy-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1-phenyl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (CID 14721220) is 6-fluoro-8-methoxy-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1-phenyl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.

What is the SMILES notation for 6-fluoro-8-methoxy-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1-phenyl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?

The canonical SMILES for 6-fluoro-8-methoxy-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1-phenyl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is COc1c(N2CCN(Cc3oc(=O)oc3C)CC2)c(F)cc2c(=O)c(C(=O)O)c3n(c12)C(c1ccccc1)S3.

What is the InChIKey of 6-fluoro-8-methoxy-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1-phenyl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?

The InChIKey is JSCRCOBELNQLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O7S/c1-14-18(38-27(35)37-14)13-29-8-10-30(11-9-29)21-17(28)12-16-20(23(21)36-2)31-24(15-6-4-3-5-7-15)39-25(31)19(22(16)32)26(33)34/h3-7,12,24H,8-11,13H2,1-2H3,(H,33,34).

What are the key properties of 6-fluoro-8-methoxy-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1-phenyl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?

6-fluoro-8-methoxy-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1-phenyl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid has a molecular weight of 553.57 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-8-methoxy-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1-phenyl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is sourced from PubChem (CID 14721220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).