5-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide

C23H18BrN3O4S — CID 135775823

About 5-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide

5-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide (PubChem CID 135775823) has the molecular formula C23H18BrN3O4S and a molecular weight of 512.39 g/mol. Its IUPAC name is 5-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 5-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
• PubChem CID: 135775823
• Molecular Formula: C23H18BrN3O4S
• Molecular Weight: 512.39 g/mol
• Exact Mass: 511.02
• IUPAC Name: 5-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
• SMILES: COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(O)c(-c2nc3ccc(C)cc3o2)c1
• InChI: InChI=1S/C23H18BrN3O4S/c1-12-3-6-17-20(9-12)31-22(26-17)15-11-14(5-7-18(15)28)25-23(32)27-21(29)16-10-13(24)4-8-19(16)30-2/h3-11,28H,1-2H3,(H2,25,27,29,32)
• InChIKey: WKGYZWZAMRUDNL-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 96.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.39
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide?

The IUPAC name of 5-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide (CID 135775823) is 5-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide.

What is the SMILES notation for 5-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide?

The canonical SMILES for 5-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide is COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(O)c(-c2nc3ccc(C)cc3o2)c1.

What is the InChIKey of 5-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide?

The InChIKey is WKGYZWZAMRUDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O4S/c1-12-3-6-17-20(9-12)31-22(26-17)15-11-14(5-7-18(15)28)25-23(32)27-21(29)16-10-13(24)4-8-19(16)30-2/h3-11,28H,1-2H3,(H2,25,27,29,32).

What are the key properties of 5-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide?

5-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide has a molecular weight of 512.39 g/mol, XLogP of 5.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 135775823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).