6-fluoro-1-methyl-7-[4-[(6-nitro-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

C24H21FN6O5S — CID 126509340

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

6-fluoro-1-methyl-7-[4-[(6-nitro-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (PubChem CID 126509340) has the molecular formula C24H21FN6O5S and a molecular weight of 524.53 g/mol. Its IUPAC name is 6-fluoro-1-methyl-7-[4-[(6-nitro-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-fluoro-1-methyl-7-[4-[(6-nitro-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
• PubChem CID: 126509340
• Molecular Formula: C24H21FN6O5S
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.13
• IUPAC Name: 6-fluoro-1-methyl-7-[4-[(6-nitro-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
• SMILES: CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5nc6ccc([N+](=O)[O-])cc6[nH]5)CC4)cc3n21
• InChI: InChI=1S/C24H21FN6O5S/c1-12-30-18-10-19(15(25)9-14(18)22(32)21(24(33)34)23(30)37-12)29-6-4-28(5-7-29)11-20-26-16-3-2-13(31(35)36)8-17(16)27-20/h2-3,8-10,12H,4-7,11H2,1H3,(H,26,27)(H,33,34)
• InChIKey: LLFCCYXUALHHOT-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 137.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-fluoro-1-methyl-7-[4-[(6-nitro-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (CID 126509340) is 6-fluoro-1-methyl-7-[4-[(6-nitro-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.

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

The canonical SMILES for 6-fluoro-1-methyl-7-[4-[(6-nitro-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5nc6ccc([N+](=O)[O-])cc6[nH]5)CC4)cc3n21.

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

The InChIKey is LLFCCYXUALHHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O5S/c1-12-30-18-10-19(15(25)9-14(18)22(32)21(24(33)34)23(30)37-12)29-6-4-28(5-7-29)11-20-26-16-3-2-13(31(35)36)8-17(16)27-20/h2-3,8-10,12H,4-7,11H2,1H3,(H,26,27)(H,33,34).

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

6-fluoro-1-methyl-7-[4-[(6-nitro-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid has a molecular weight of 524.53 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-1-methyl-7-[4-[(6-nitro-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is sourced from PubChem (CID 126509340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).