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

C27H26ClN3O3S — CID 54859843

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

2-(4-chloro-3,5-dimethylphenoxy)-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide (PubChem CID 54859843) has the molecular formula C27H26ClN3O3S and a molecular weight of 508.04 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-3,5-dimethylphenoxy)-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide
• PubChem CID: 54859843
• Molecular Formula: C27H26ClN3O3S
• Molecular Weight: 508.04 g/mol
• Exact Mass: 507.14
• IUPAC Name: 2-(4-chloro-3,5-dimethylphenoxy)-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide
• SMILES: Cc1cc2nc(Cc3ccc(NC(=S)NC(=O)COc4cc(C)c(Cl)c(C)c4)cc3)oc2cc1C
• InChI: InChI=1S/C27H26ClN3O3S/c1-15-11-22-23(12-16(15)2)34-25(30-22)13-19-5-7-20(8-6-19)29-27(35)31-24(32)14-33-21-9-17(3)26(28)18(4)10-21/h5-12H,13-14H2,1-4H3,(H2,29,31,32,35)
• InChIKey: YZQGQKKESJEXID-UHFFFAOYSA-N
• XLogP: 6.20
• 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	508.04
LogP ≤ 5	6.20
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-(4-chloro-3,5-dimethylphenoxy)-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide?

The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide (CID 54859843) is 2-(4-chloro-3,5-dimethylphenoxy)-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide.

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

The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide is Cc1cc2nc(Cc3ccc(NC(=S)NC(=O)COc4cc(C)c(Cl)c(C)c4)cc3)oc2cc1C.

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

The InChIKey is YZQGQKKESJEXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O3S/c1-15-11-22-23(12-16(15)2)34-25(30-22)13-19-5-7-20(8-6-19)29-27(35)31-24(32)14-33-21-9-17(3)26(28)18(4)10-21/h5-12H,13-14H2,1-4H3,(H2,29,31,32,35).

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

2-(4-chloro-3,5-dimethylphenoxy)-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide has a molecular weight of 508.04 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3,5-dimethylphenoxy)-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 54859843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).