5-bromo-N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide

C24H19BrClN3O3S — CID 3499219

About 5-bromo-N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide

5-bromo-N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide (PubChem CID 3499219) has the molecular formula C24H19BrClN3O3S and a molecular weight of 544.86 g/mol. Its IUPAC name is 5-bromo-N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide.

Molecular Properties

• Compound Name: 5-bromo-N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
• PubChem CID: 3499219
• Molecular Formula: C24H19BrClN3O3S
• Molecular Weight: 544.86 g/mol
• Exact Mass: 543.00
• IUPAC Name: 5-bromo-N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
• SMILES: COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(C)c(Cl)c3)nc2c1
• InChI: InChI=1S/C24H19BrClN3O3S/c1-12-4-5-14(9-18(12)26)23-28-19-11-16(6-7-20(19)32-23)27-24(33)29-22(30)17-10-15(25)8-13(2)21(17)31-3/h4-11H,1-3H3,(H2,27,29,30,33)
• InChIKey: XHDTXYLIINLQLH-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.86
LogP ≤ 5	6.66
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-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide?

The IUPAC name of 5-bromo-N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide (CID 3499219) is 5-bromo-N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide.

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

The canonical SMILES for 5-bromo-N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide is COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(C)c(Cl)c3)nc2c1.

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

The InChIKey is XHDTXYLIINLQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrClN3O3S/c1-12-4-5-14(9-18(12)26)23-28-19-11-16(6-7-20(19)32-23)27-24(33)29-22(30)17-10-15(25)8-13(2)21(17)31-3/h4-11H,1-3H3,(H2,27,29,30,33).

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

5-bromo-N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide has a molecular weight of 544.86 g/mol, XLogP of 6.66, 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-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 3499219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).