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

C25H15BrN4O6S — CID 5118550

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

N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 5118550) has the molecular formula C25H15BrN4O6S and a molecular weight of 579.39 g/mol. Its IUPAC name is N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
• PubChem CID: 5118550
• Molecular Formula: C25H15BrN4O6S
• Molecular Weight: 579.39 g/mol
• Exact Mass: 577.99
• IUPAC Name: N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
• SMILES: O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
• InChI: InChI=1S/C25H15BrN4O6S/c26-17-11-14(4-6-19(17)31)24-28-18-12-15(5-7-21(18)36-24)27-25(37)29-23(32)22-9-8-20(35-22)13-2-1-3-16(10-13)30(33)34/h1-12,31H,(H2,27,29,32,37)
• InChIKey: GRDZIDLQHCGLPF-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 143.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.39
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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]-5-(3-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 5118550) is N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.

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

The canonical SMILES for N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1.

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

The InChIKey is GRDZIDLQHCGLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15BrN4O6S/c26-17-11-14(4-6-19(17)31)24-28-18-12-15(5-7-21(18)36-24)27-25(37)29-23(32)22-9-8-20(35-22)13-2-1-3-16(10-13)30(33)34/h1-12,31H,(H2,27,29,32,37).

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

N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 579.39 g/mol, XLogP of 6.26, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 5118550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).