7-[4-[(3-bromobenzoyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C24H22BrFN4O4S — CID 1045838

About 7-[4-[(3-bromobenzoyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[(3-bromobenzoyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 1045838) has the molecular formula C24H22BrFN4O4S and a molecular weight of 561.43 g/mol. Its IUPAC name is 7-[4-[(3-bromobenzoyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[(3-bromobenzoyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 1045838
• Molecular Formula: C24H22BrFN4O4S
• Molecular Weight: 561.43 g/mol
• Exact Mass: 560.05
• IUPAC Name: 7-[4-[(3-bromobenzoyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4cccc(Br)c4)CC3)cc21
• InChI: InChI=1S/C24H22BrFN4O4S/c1-2-28-13-17(23(33)34)21(31)16-11-18(26)20(12-19(16)28)29-6-8-30(9-7-29)24(35)27-22(32)14-4-3-5-15(25)10-14/h3-5,10-13H,2,6-9H2,1H3,(H,33,34)(H,27,32,35)
• InChIKey: YBCDQFUECPOAPX-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 94.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.43
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(3-bromobenzoyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[(3-bromobenzoyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 1045838) is 7-[4-[(3-bromobenzoyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[(3-bromobenzoyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[(3-bromobenzoyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4cccc(Br)c4)CC3)cc21.

What is the InChIKey of 7-[4-[(3-bromobenzoyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is YBCDQFUECPOAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrFN4O4S/c1-2-28-13-17(23(33)34)21(31)16-11-18(26)20(12-19(16)28)29-6-8-30(9-7-29)24(35)27-22(32)14-4-3-5-15(25)10-14/h3-5,10-13H,2,6-9H2,1H3,(H,33,34)(H,27,32,35).

What are the key properties of 7-[4-[(3-bromobenzoyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[(3-bromobenzoyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 561.43 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(3-bromobenzoyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 1045838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).