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

C24H20BrN3O3S — CID 5229611

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

N-[[2-(4-bromo-3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide (PubChem CID 5229611) has the molecular formula C24H20BrN3O3S and a molecular weight of 510.41 g/mol. Its IUPAC name is N-[[2-(4-bromo-3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[[2-(4-bromo-3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
• PubChem CID: 5229611
• Molecular Formula: C24H20BrN3O3S
• Molecular Weight: 510.41 g/mol
• Exact Mass: 509.04
• IUPAC Name: N-[[2-(4-bromo-3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
• SMILES: COc1c(C)cccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(Br)c(C)c3)nc2c1
• InChI: InChI=1S/C24H20BrN3O3S/c1-13-5-4-6-17(21(13)30-3)22(29)28-24(32)26-16-8-10-20-19(12-16)27-23(31-20)15-7-9-18(25)14(2)11-15/h4-12H,1-3H3,(H2,26,28,29,32)
• InChIKey: VRORDFBARLRKKS-UHFFFAOYSA-N
• XLogP: 6.01
• 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	510.41
LogP ≤ 5	6.01
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-(4-bromo-3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide?

The IUPAC name of N-[[2-(4-bromo-3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide (CID 5229611) is N-[[2-(4-bromo-3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide.

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

The canonical SMILES for N-[[2-(4-bromo-3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide is COc1c(C)cccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(Br)c(C)c3)nc2c1.

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

The InChIKey is VRORDFBARLRKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O3S/c1-13-5-4-6-17(21(13)30-3)22(29)28-24(32)26-16-8-10-20-19(12-16)27-23(31-20)15-7-9-18(25)14(2)11-15/h4-12H,1-3H3,(H2,26,28,29,32).

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

N-[[2-(4-bromo-3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide has a molecular weight of 510.41 g/mol, XLogP of 6.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(4-bromo-3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 5229611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).