5-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide

C23H17BrClN3O3S — CID 3276257

About 5-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide

5-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide (PubChem CID 3276257) has the molecular formula C23H17BrClN3O3S and a molecular weight of 530.83 g/mol. Its IUPAC name is 5-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide.

Molecular Properties

• Compound Name: 5-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
• PubChem CID: 3276257
• Molecular Formula: C23H17BrClN3O3S
• Molecular Weight: 530.83 g/mol
• Exact Mass: 528.99
• IUPAC Name: 5-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
• SMILES: COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc2oc(-c3ccccc3Cl)nc2c1
• InChI: InChI=1S/C23H17BrClN3O3S/c1-12-9-13(24)10-16(20(12)30-2)21(29)28-23(32)26-14-7-8-19-18(11-14)27-22(31-19)15-5-3-4-6-17(15)25/h3-11H,1-2H3,(H2,26,28,29,32)
• InChIKey: VNEKLVSXZLJHGI-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.83
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide?

The IUPAC name of 5-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide (CID 3276257) is 5-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide.

What is the SMILES notation for 5-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide?

The canonical SMILES for 5-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide is COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc2oc(-c3ccccc3Cl)nc2c1.

What is the InChIKey of 5-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide?

The InChIKey is VNEKLVSXZLJHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrClN3O3S/c1-12-9-13(24)10-16(20(12)30-2)21(29)28-23(32)26-14-7-8-19-18(11-14)27-22(31-19)15-5-3-4-6-17(15)25/h3-11H,1-2H3,(H2,26,28,29,32).

What are the key properties of 5-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide?

5-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide has a molecular weight of 530.83 g/mol, XLogP of 6.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 3276257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).