5-bromo-2-chloro-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide

C23H17BrClN3O2S — CID 3389820

About 5-bromo-2-chloro-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide

5-bromo-2-chloro-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (PubChem CID 3389820) has the molecular formula C23H17BrClN3O2S and a molecular weight of 514.83 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 5-bromo-2-chloro-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
• PubChem CID: 3389820
• Molecular Formula: C23H17BrClN3O2S
• Molecular Weight: 514.83 g/mol
• Exact Mass: 512.99
• IUPAC Name: 5-bromo-2-chloro-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
• SMILES: Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc(Br)ccc4Cl)ccc3o2)cc1C
• InChI: InChI=1S/C23H17BrClN3O2S/c1-12-3-4-14(9-13(12)2)22-27-19-11-16(6-8-20(19)30-22)26-23(31)28-21(29)17-10-15(24)5-7-18(17)25/h3-11H,1-2H3,(H2,26,28,29,31)
• InChIKey: CVVSMGLJLGBILW-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.83
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?

The IUPAC name of 5-bromo-2-chloro-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (CID 3389820) is 5-bromo-2-chloro-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.

What is the SMILES notation for 5-bromo-2-chloro-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?

The canonical SMILES for 5-bromo-2-chloro-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc(Br)ccc4Cl)ccc3o2)cc1C.

What is the InChIKey of 5-bromo-2-chloro-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?

The InChIKey is CVVSMGLJLGBILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrClN3O2S/c1-12-3-4-14(9-13(12)2)22-27-19-11-16(6-8-20(19)30-22)26-23(31)28-21(29)17-10-15(24)5-7-18(17)25/h3-11H,1-2H3,(H2,26,28,29,31).

What are the key properties of 5-bromo-2-chloro-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?

5-bromo-2-chloro-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide has a molecular weight of 514.83 g/mol, XLogP of 6.65, 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-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 3389820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).