5-bromo-2-chloro-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide

C24H16BrClN2O3S — CID 17314213

About 5-bromo-2-chloro-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide

5-bromo-2-chloro-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide (PubChem CID 17314213) has the molecular formula C24H16BrClN2O3S and a molecular weight of 527.83 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 5-bromo-2-chloro-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
• PubChem CID: 17314213
• Molecular Formula: C24H16BrClN2O3S
• Molecular Weight: 527.83 g/mol
• Exact Mass: 525.98
• IUPAC Name: 5-bromo-2-chloro-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
• SMILES: Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1cc(Br)ccc1Cl
• InChI: InChI=1S/C24H16BrClN2O3S/c1-13-6-7-14(17-10-15-4-2-3-5-21(15)31-23(17)30)11-20(13)27-24(32)28-22(29)18-12-16(25)8-9-19(18)26/h2-12H,1H3,(H2,27,28,29,32)
• InChIKey: GMVMXUKMUJRBGX-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 71.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.83
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?

The IUPAC name of 5-bromo-2-chloro-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide (CID 17314213) is 5-bromo-2-chloro-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide.

What is the SMILES notation for 5-bromo-2-chloro-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?

The canonical SMILES for 5-bromo-2-chloro-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide is Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1cc(Br)ccc1Cl.

What is the InChIKey of 5-bromo-2-chloro-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?

The InChIKey is GMVMXUKMUJRBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrClN2O3S/c1-13-6-7-14(17-10-15-4-2-3-5-21(15)31-23(17)30)11-20(13)27-24(32)28-22(29)18-12-16(25)8-9-19(18)26/h2-12H,1H3,(H2,27,28,29,32).

What are the key properties of 5-bromo-2-chloro-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?

5-bromo-2-chloro-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 527.83 g/mol, XLogP of 6.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-chloro-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17314213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).