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

C23H18BrN3O4S — CID 5118112

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

N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide (PubChem CID 5118112) has the molecular formula C23H18BrN3O4S and a molecular weight of 512.39 g/mol. Its IUPAC name is N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide
• PubChem CID: 5118112
• Molecular Formula: C23H18BrN3O4S
• Molecular Weight: 512.39 g/mol
• Exact Mass: 511.02
• IUPAC Name: N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide
• SMILES: Cc1cccc(OCC(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1
• InChI: InChI=1S/C23H18BrN3O4S/c1-13-3-2-4-16(9-13)30-12-21(29)27-23(32)25-15-6-8-20-18(11-15)26-22(31-20)14-5-7-19(28)17(24)10-14/h2-11,28H,12H2,1H3,(H2,25,27,29,32)
• InChIKey: OGZKZBJRVWXSHQ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 96.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.39
LogP ≤ 5	5.16
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]-2-(3-methylphenoxy)acetamide?

The IUPAC name of N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide (CID 5118112) is N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide.

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

The canonical SMILES for N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide is Cc1cccc(OCC(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1.

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

The InChIKey is OGZKZBJRVWXSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O4S/c1-13-3-2-4-16(9-13)30-12-21(29)27-23(32)25-15-6-8-20-18(11-15)26-22(31-20)14-5-7-19(28)17(24)10-14/h2-11,28H,12H2,1H3,(H2,25,27,29,32).

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

N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide has a molecular weight of 512.39 g/mol, XLogP of 5.16, 5 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]-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 5118112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).