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

C25H23FN6O6S — CID 71522194

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

1-ethyl-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 71522194) has the molecular formula C25H23FN6O6S and a molecular weight of 554.56 g/mol. Its IUPAC name is 1-ethyl-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-ethyl-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: 71522194
• Molecular Formula: C25H23FN6O6S
• Molecular Weight: 554.56 g/mol
• Exact Mass: 554.14
• IUPAC Name: 1-ethyl-6-fluoro-7-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)Nc4nc5ccc([N+](=O)[O-])cc5s4)CC3)cc21
• InChI: InChI=1S/C25H23FN6O6S/c1-2-30-12-16(24(35)36)23(34)15-10-17(26)20(11-19(15)30)31-7-5-29(6-8-31)13-22(33)28-25-27-18-4-3-14(32(37)38)9-21(18)39-25/h3-4,9-12H,2,5-8,13H2,1H3,(H,35,36)(H,27,28,33)
• InChIKey: IDQFNZLNXUEMRT-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 150.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.56
LogP ≤ 5	3.14
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-ethyl-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-ethyl-6-fluoro-7-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 71522194) is 1-ethyl-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-ethyl-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-ethyl-6-fluoro-7-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)Nc4nc5ccc([N+](=O)[O-])cc5s4)CC3)cc21.

What is the InChIKey of 1-ethyl-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 IDQFNZLNXUEMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O6S/c1-2-30-12-16(24(35)36)23(34)15-10-17(26)20(11-19(15)30)31-7-5-29(6-8-31)13-22(33)28-25-27-18-4-3-14(32(37)38)9-21(18)39-25/h3-4,9-12H,2,5-8,13H2,1H3,(H,35,36)(H,27,28,33).

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

1-ethyl-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 554.56 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-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 71522194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).