N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-chloro-4-methoxybenzamide

C22H14BrCl2N3O3S — CID 43914765

About N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-chloro-4-methoxybenzamide

N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-chloro-4-methoxybenzamide (PubChem CID 43914765) has the molecular formula C22H14BrCl2N3O3S and a molecular weight of 551.25 g/mol. Its IUPAC name is N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-chloro-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-chloro-4-methoxybenzamide
• PubChem CID: 43914765
• Molecular Formula: C22H14BrCl2N3O3S
• Molecular Weight: 551.25 g/mol
• Exact Mass: 548.93
• IUPAC Name: N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-chloro-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(Br)ccc4Cl)nc3c2)cc1Cl
• InChI: InChI=1S/C22H14BrCl2N3O3S/c1-30-18-6-2-11(8-16(18)25)20(29)28-22(32)26-13-4-7-19-17(10-13)27-21(31-19)14-9-12(23)3-5-15(14)24/h2-10H,1H3,(H2,26,28,29,32)
• InChIKey: AVMKKOCMNQPLCS-UHFFFAOYSA-N
• XLogP: 6.70
• 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	551.25
LogP ≤ 5	6.70
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 N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-chloro-4-methoxybenzamide?

The IUPAC name of N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-chloro-4-methoxybenzamide (CID 43914765) is N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-chloro-4-methoxybenzamide.

What is the SMILES notation for N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-chloro-4-methoxybenzamide?

The canonical SMILES for N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-chloro-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(Br)ccc4Cl)nc3c2)cc1Cl.

What is the InChIKey of N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-chloro-4-methoxybenzamide?

The InChIKey is AVMKKOCMNQPLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrCl2N3O3S/c1-30-18-6-2-11(8-16(18)25)20(29)28-22(32)26-13-4-7-19-17(10-13)27-21(31-19)14-9-12(23)3-5-15(14)24/h2-10H,1H3,(H2,26,28,29,32).

What are the key properties of N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-chloro-4-methoxybenzamide?

N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-chloro-4-methoxybenzamide has a molecular weight of 551.25 g/mol, XLogP of 6.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-chloro-4-methoxybenzamide is sourced from PubChem (CID 43914765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).