1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C25H25FN8O6S — CID 42598256

About 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 42598256) has the molecular formula C25H25FN8O6S and a molecular weight of 584.59 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 42598256
• Molecular Formula: C25H25FN8O6S
• Molecular Weight: 584.59 g/mol
• Exact Mass: 584.16
• IUPAC Name: 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCN(c3nnc(-c4ncc([N+](=O)[O-])n4C)s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C25H25FN8O6S/c1-12-10-31(6-7-32(12)25-29-28-23(41-25)22-27-9-17(30(22)2)34(38)39)19-16(26)8-14-18(21(19)40-3)33(13-4-5-13)11-15(20(14)35)24(36)37/h8-9,11-13H,4-7,10H2,1-3H3,(H,36,37)
• InChIKey: JGUXHDGKEMBZJS-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 161.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.59
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 42598256) is 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCN(c3nnc(-c4ncc([N+](=O)[O-])n4C)s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is JGUXHDGKEMBZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O6S/c1-12-10-31(6-7-32(12)25-29-28-23(41-25)22-27-9-17(30(22)2)34(38)39)19-16(26)8-14-18(21(19)40-3)33(13-4-5-13)11-15(20(14)35)24(36)37/h8-9,11-13H,4-7,10H2,1-3H3,(H,36,37).

What are the key properties of 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 584.59 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 42598256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).