1-cyclopropyl-6-fluoro-7-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C26H23FN6O6S — CID 71522174

About 1-cyclopropyl-6-fluoro-7-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 71522174) has the molecular formula C26H23FN6O6S and a molecular weight of 566.57 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-7-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 71522174
• Molecular Formula: C26H23FN6O6S
• Molecular Weight: 566.57 g/mol
• Exact Mass: 566.14
• IUPAC Name: 1-cyclopropyl-6-fluoro-7-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1nc2ccc([N+](=O)[O-])cc2s1
• InChI: InChI=1S/C26H23FN6O6S/c27-18-10-16-20(32(14-1-2-14)12-17(24(16)35)25(36)37)11-21(18)31-7-5-30(6-8-31)13-23(34)29-26-28-19-4-3-15(33(38)39)9-22(19)40-26/h3-4,9-12,14H,1-2,5-8,13H2,(H,36,37)(H,28,29,34)
• InChIKey: BWUJKTVYTPKYHW-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 150.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.57
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-7-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 71522174) is 1-cyclopropyl-6-fluoro-7-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1nc2ccc([N+](=O)[O-])cc2s1.

What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is BWUJKTVYTPKYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O6S/c27-18-10-16-20(32(14-1-2-14)12-17(24(16)35)25(36)37)11-21(18)31-7-5-30(6-8-31)13-23(34)29-26-28-19-4-3-15(33(38)39)9-22(19)40-26/h3-4,9-12,14H,1-2,5-8,13H2,(H,36,37)(H,28,29,34).

What are the key properties of 1-cyclopropyl-6-fluoro-7-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-6-fluoro-7-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 566.57 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-7-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 71522174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).