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

C25H21BrClN3O3S — CID 54859631

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

2-(2-bromo-4,6-dimethylphenoxy)-N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide (PubChem CID 54859631) has the molecular formula C25H21BrClN3O3S and a molecular weight of 558.89 g/mol. Its IUPAC name is 2-(2-bromo-4,6-dimethylphenoxy)-N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-bromo-4,6-dimethylphenoxy)-N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide
• PubChem CID: 54859631
• Molecular Formula: C25H21BrClN3O3S
• Molecular Weight: 558.89 g/mol
• Exact Mass: 557.02
• IUPAC Name: 2-(2-bromo-4,6-dimethylphenoxy)-N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide
• SMILES: Cc1cc(C)c(OCC(=O)NC(=S)Nc2ccc(Cc3nc4cc(Cl)ccc4o3)cc2)c(Br)c1
• InChI: InChI=1S/C25H21BrClN3O3S/c1-14-9-15(2)24(19(26)10-14)32-13-22(31)30-25(34)28-18-6-3-16(4-7-18)11-23-29-20-12-17(27)5-8-21(20)33-23/h3-10,12H,11,13H2,1-2H3,(H2,28,30,31,34)
• InChIKey: RZTVRPJMKPXHCA-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.89
LogP ≤ 5	6.34
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-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide?

The IUPAC name of 2-(2-bromo-4,6-dimethylphenoxy)-N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide (CID 54859631) is 2-(2-bromo-4,6-dimethylphenoxy)-N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide.

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

The canonical SMILES for 2-(2-bromo-4,6-dimethylphenoxy)-N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide is Cc1cc(C)c(OCC(=O)NC(=S)Nc2ccc(Cc3nc4cc(Cl)ccc4o3)cc2)c(Br)c1.

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

The InChIKey is RZTVRPJMKPXHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrClN3O3S/c1-14-9-15(2)24(19(26)10-14)32-13-22(31)30-25(34)28-18-6-3-16(4-7-18)11-23-29-20-12-17(27)5-8-21(20)33-23/h3-10,12H,11,13H2,1-2H3,(H2,28,30,31,34).

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

2-(2-bromo-4,6-dimethylphenoxy)-N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide has a molecular weight of 558.89 g/mol, XLogP of 6.34, 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-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 54859631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).