N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1-benzofuran-2-carboxamide

C23H14BrN3O4S — CID 5208637

About N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1-benzofuran-2-carboxamide

N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1-benzofuran-2-carboxamide (PubChem CID 5208637) has the molecular formula C23H14BrN3O4S and a molecular weight of 508.35 g/mol. Its IUPAC name is N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1-benzofuran-2-carboxamide
• PubChem CID: 5208637
• Molecular Formula: C23H14BrN3O4S
• Molecular Weight: 508.35 g/mol
• Exact Mass: 506.99
• IUPAC Name: N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1-benzofuran-2-carboxamide
• SMILES: O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1cc2ccccc2o1
• InChI: InChI=1S/C23H14BrN3O4S/c24-15-9-13(5-7-17(15)28)22-26-16-11-14(6-8-19(16)31-22)25-23(32)27-21(29)20-10-12-3-1-2-4-18(12)30-20/h1-11,28H,(H2,25,27,29,32)
• InChIKey: LFFOHXPWRRVQNW-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 100.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.35
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1-benzofuran-2-carboxamide?

The IUPAC name of N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1-benzofuran-2-carboxamide (CID 5208637) is N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1-benzofuran-2-carboxamide is O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1cc2ccccc2o1.

What is the InChIKey of N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1-benzofuran-2-carboxamide?

The InChIKey is LFFOHXPWRRVQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrN3O4S/c24-15-9-13(5-7-17(15)28)22-26-16-11-14(6-8-19(16)31-22)25-23(32)27-21(29)20-10-12-3-1-2-4-18(12)30-20/h1-11,28H,(H2,25,27,29,32).

What are the key properties of N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1-benzofuran-2-carboxamide?

N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1-benzofuran-2-carboxamide has a molecular weight of 508.35 g/mol, XLogP of 5.84, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 5208637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).