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

C24H21BrFN4O4S- — CID 4187928

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

7-[4-[(3-bromobenzoyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 4187928) has the molecular formula C24H21BrFN4O4S- and a molecular weight of 560.43 g/mol. Its IUPAC name is 7-[4-[(3-bromobenzoyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: 7-[4-[(3-bromobenzoyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate
• PubChem CID: 4187928
• Molecular Formula: C24H21BrFN4O4S-
• Molecular Weight: 560.43 g/mol
• Exact Mass: 559.05
• IUPAC Name: 7-[4-[(3-bromobenzoyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate
• 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)/p-1
• InChIKey: YBCDQFUECPOAPX-UHFFFAOYSA-M
• XLogP: 2.12
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.43
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-carboxylate?

The IUPAC name of 7-[4-[(3-bromobenzoyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate (CID 4187928) is 7-[4-[(3-bromobenzoyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate.

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

The canonical SMILES for 7-[4-[(3-bromobenzoyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate 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-carboxylate?

The InChIKey is YBCDQFUECPOAPX-UHFFFAOYSA-M. 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)/p-1.

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

7-[4-[(3-bromobenzoyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 560.43 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-carboxylate is sourced from PubChem (CID 4187928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).