2-(2-bromo-4,6-dimethylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide

C27H26BrN3O3S — CID 54859402

About 2-(2-bromo-4,6-dimethylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide

2-(2-bromo-4,6-dimethylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide (PubChem CID 54859402) has the molecular formula C27H26BrN3O3S and a molecular weight of 552.49 g/mol. Its IUPAC name is 2-(2-bromo-4,6-dimethylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-bromo-4,6-dimethylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide
• PubChem CID: 54859402
• Molecular Formula: C27H26BrN3O3S
• Molecular Weight: 552.49 g/mol
• Exact Mass: 551.09
• IUPAC Name: 2-(2-bromo-4,6-dimethylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide
• SMILES: Cc1cc(C)c(OCC(=O)NC(=S)Nc2ccc(Cc3nc4cc(C)cc(C)c4o3)cc2)c(Br)c1
• InChI: InChI=1S/C27H26BrN3O3S/c1-15-9-17(3)25(21(28)11-15)33-14-23(32)31-27(35)29-20-7-5-19(6-8-20)13-24-30-22-12-16(2)10-18(4)26(22)34-24/h5-12H,13-14H2,1-4H3,(H2,29,31,32,35)
• InChIKey: DVLZOSACXXFTHU-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.49
LogP ≤ 5	6.31
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 2-(2-bromo-4,6-dimethylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide?

The IUPAC name of 2-(2-bromo-4,6-dimethylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide (CID 54859402) is 2-(2-bromo-4,6-dimethylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide.

What is the SMILES notation for 2-(2-bromo-4,6-dimethylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide?

The canonical SMILES for 2-(2-bromo-4,6-dimethylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide is Cc1cc(C)c(OCC(=O)NC(=S)Nc2ccc(Cc3nc4cc(C)cc(C)c4o3)cc2)c(Br)c1.

What is the InChIKey of 2-(2-bromo-4,6-dimethylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide?

The InChIKey is DVLZOSACXXFTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O3S/c1-15-9-17(3)25(21(28)11-15)33-14-23(32)31-27(35)29-20-7-5-19(6-8-20)13-24-30-22-12-16(2)10-18(4)26(22)34-24/h5-12H,13-14H2,1-4H3,(H2,29,31,32,35).

What are the key properties of 2-(2-bromo-4,6-dimethylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide?

2-(2-bromo-4,6-dimethylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide has a molecular weight of 552.49 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-bromo-4,6-dimethylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 54859402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).