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

C22H15BrN4O6S — CID 5118328

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

N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-nitrophenoxy)acetamide (PubChem CID 5118328) has the molecular formula C22H15BrN4O6S and a molecular weight of 543.36 g/mol. Its IUPAC name is N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-nitrophenoxy)acetamide
• PubChem CID: 5118328
• Molecular Formula: C22H15BrN4O6S
• Molecular Weight: 543.36 g/mol
• Exact Mass: 541.99
• IUPAC Name: N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-nitrophenoxy)acetamide
• SMILES: O=C(COc1ccc([N+](=O)[O-])cc1)NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1
• InChI: InChI=1S/C22H15BrN4O6S/c23-16-9-12(1-7-18(16)28)21-25-17-10-13(2-8-19(17)33-21)24-22(34)26-20(29)11-32-15-5-3-14(4-6-15)27(30)31/h1-10,28H,11H2,(H2,24,26,29,34)
• InChIKey: IGRJFKWAJQTKKA-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 139.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.36
LogP ≤ 5	4.76
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]-2-(4-nitrophenoxy)acetamide?

The IUPAC name of N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-nitrophenoxy)acetamide (CID 5118328) is N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-nitrophenoxy)acetamide.

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

The canonical SMILES for N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-nitrophenoxy)acetamide is O=C(COc1ccc([N+](=O)[O-])cc1)NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1.

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

The InChIKey is IGRJFKWAJQTKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN4O6S/c23-16-9-12(1-7-18(16)28)21-25-17-10-13(2-8-19(17)33-21)24-22(34)26-20(29)11-32-15-5-3-14(4-6-15)27(30)31/h1-10,28H,11H2,(H2,24,26,29,34).

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

N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 543.36 g/mol, XLogP of 4.76, 6 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]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 5118328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).