3-bromo-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]benzamide

C23H18BrN3O3S — CID 135775843

About 3-bromo-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]benzamide

3-bromo-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]benzamide (PubChem CID 135775843) has the molecular formula C23H18BrN3O3S and a molecular weight of 496.39 g/mol. Its IUPAC name is 3-bromo-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]benzamide
• PubChem CID: 135775843
• Molecular Formula: C23H18BrN3O3S
• Molecular Weight: 496.39 g/mol
• Exact Mass: 495.03
• IUPAC Name: 3-bromo-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]benzamide
• SMILES: Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4cccc(Br)c4)ccc3O)nc2c1
• InChI: InChI=1S/C23H18BrN3O3S/c1-12-8-13(2)20-18(9-12)26-22(30-20)17-11-16(6-7-19(17)28)25-23(31)27-21(29)14-4-3-5-15(24)10-14/h3-11,28H,1-2H3,(H2,25,27,29,31)
• InChIKey: MBPHPIAZWGUCHP-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 87.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.39
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 3-bromo-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]benzamide?

The IUPAC name of 3-bromo-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]benzamide (CID 135775843) is 3-bromo-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]benzamide.

What is the SMILES notation for 3-bromo-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]benzamide?

The canonical SMILES for 3-bromo-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]benzamide is Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4cccc(Br)c4)ccc3O)nc2c1.

What is the InChIKey of 3-bromo-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]benzamide?

The InChIKey is MBPHPIAZWGUCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O3S/c1-12-8-13(2)20-18(9-12)26-22(30-20)17-11-16(6-7-19(17)28)25-23(31)27-21(29)14-4-3-5-15(24)10-14/h3-11,28H,1-2H3,(H2,25,27,29,31).

What are the key properties of 3-bromo-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]benzamide?

3-bromo-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]benzamide has a molecular weight of 496.39 g/mol, XLogP of 5.71, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 135775843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).