5-(4-bromophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide

C26H18BrN3O4S — CID 137066939

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

5-(4-bromophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 137066939) has the molecular formula C26H18BrN3O4S and a molecular weight of 548.42 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
• PubChem CID: 137066939
• Molecular Formula: C26H18BrN3O4S
• Molecular Weight: 548.42 g/mol
• Exact Mass: 547.02
• IUPAC Name: 5-(4-bromophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
• SMILES: Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccc(-c5ccc(Br)cc5)o4)ccc3O)oc2c1
• InChI: InChI=1S/C26H18BrN3O4S/c1-14-2-8-19-23(12-14)34-25(29-19)18-13-17(7-9-20(18)31)28-26(35)30-24(32)22-11-10-21(33-22)15-3-5-16(27)6-4-15/h2-13,31H,1H3,(H2,28,30,32,35)
• InChIKey: PLLCFBPJJPMLPG-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 100.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.42
LogP ≤ 5	6.66
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-(4-bromophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide?

The IUPAC name of 5-(4-bromophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide (CID 137066939) is 5-(4-bromophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide.

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

The canonical SMILES for 5-(4-bromophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide is Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccc(-c5ccc(Br)cc5)o4)ccc3O)oc2c1.

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

The InChIKey is PLLCFBPJJPMLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrN3O4S/c1-14-2-8-19-23(12-14)34-25(29-19)18-13-17(7-9-20(18)31)28-26(35)30-24(32)22-11-10-21(33-22)15-3-5-16(27)6-4-15/h2-13,31H,1H3,(H2,28,30,32,35).

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

5-(4-bromophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 548.42 g/mol, XLogP of 6.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 137066939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).