6-fluoro-7-[4-[(Z)-hexadec-11-enoyl]piperazin-1-yl]-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

C32H44FN3O4S — CID 140906824

About 6-fluoro-7-[4-[(Z)-hexadec-11-enoyl]piperazin-1-yl]-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

6-fluoro-7-[4-[(Z)-hexadec-11-enoyl]piperazin-1-yl]-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (PubChem CID 140906824) has the molecular formula C32H44FN3O4S and a molecular weight of 585.79 g/mol. Its IUPAC name is 6-fluoro-7-[4-[(Z)-hexadec-11-enoyl]piperazin-1-yl]-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-fluoro-7-[4-[(Z)-hexadec-11-enoyl]piperazin-1-yl]-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
• PubChem CID: 140906824
• Molecular Formula: C32H44FN3O4S
• Molecular Weight: 585.79 g/mol
• Exact Mass: 585.30
• IUPAC Name: 6-fluoro-7-[4-[(Z)-hexadec-11-enoyl]piperazin-1-yl]-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
• SMILES: CCCC/C=C\CCCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1
• InChI: InChI=1S/C32H44FN3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28(37)35-19-17-34(18-20-35)27-22-26-24(21-25(27)33)30(38)29(32(39)40)31-36(26)23(2)41-31/h6-7,21-23H,3-5,8-20H2,1-2H3,(H,39,40)/b7-6-
• InChIKey: MQDKHWDUDJHQSU-SREVYHEPSA-N
• XLogP: 7.37
• TPSA: 82.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.79
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-[4-[(Z)-hexadec-11-enoyl]piperazin-1-yl]-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?

The IUPAC name of 6-fluoro-7-[4-[(Z)-hexadec-11-enoyl]piperazin-1-yl]-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (CID 140906824) is 6-fluoro-7-[4-[(Z)-hexadec-11-enoyl]piperazin-1-yl]-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.

What is the SMILES notation for 6-fluoro-7-[4-[(Z)-hexadec-11-enoyl]piperazin-1-yl]-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?

The canonical SMILES for 6-fluoro-7-[4-[(Z)-hexadec-11-enoyl]piperazin-1-yl]-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is CCCC/C=C\CCCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1.

What is the InChIKey of 6-fluoro-7-[4-[(Z)-hexadec-11-enoyl]piperazin-1-yl]-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?

The InChIKey is MQDKHWDUDJHQSU-SREVYHEPSA-N. The full InChI is InChI=1S/C32H44FN3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28(37)35-19-17-34(18-20-35)27-22-26-24(21-25(27)33)30(38)29(32(39)40)31-36(26)23(2)41-31/h6-7,21-23H,3-5,8-20H2,1-2H3,(H,39,40)/b7-6-.

What are the key properties of 6-fluoro-7-[4-[(Z)-hexadec-11-enoyl]piperazin-1-yl]-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?

6-fluoro-7-[4-[(Z)-hexadec-11-enoyl]piperazin-1-yl]-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid has a molecular weight of 585.79 g/mol, XLogP of 7.37, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-7-[4-[(Z)-hexadec-11-enoyl]piperazin-1-yl]-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is sourced from PubChem (CID 140906824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).