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

C26H23Cl2N3O3S — CID 54859403

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

2-(2,4-dichloro-6-methylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide (PubChem CID 54859403) has the molecular formula C26H23Cl2N3O3S and a molecular weight of 528.46 g/mol. Its IUPAC name is 2-(2,4-dichloro-6-methylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide.

Molecular Properties

• Compound Name: 2-(2,4-dichloro-6-methylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide
• PubChem CID: 54859403
• Molecular Formula: C26H23Cl2N3O3S
• Molecular Weight: 528.46 g/mol
• Exact Mass: 527.08
• IUPAC Name: 2-(2,4-dichloro-6-methylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide
• SMILES: Cc1cc(C)c2oc(Cc3ccc(NC(=S)NC(=O)COc4c(C)cc(Cl)cc4Cl)cc3)nc2c1
• InChI: InChI=1S/C26H23Cl2N3O3S/c1-14-8-15(2)25-21(9-14)30-23(34-25)11-17-4-6-19(7-5-17)29-26(35)31-22(32)13-33-24-16(3)10-18(27)12-20(24)28/h4-10,12H,11,13H2,1-3H3,(H2,29,31,32,35)
• InChIKey: CTAMBBBJQRWDIB-UHFFFAOYSA-N
• XLogP: 6.54
• 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	528.46
LogP ≤ 5	6.54
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-(2,4-dichloro-6-methylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide?

The IUPAC name of 2-(2,4-dichloro-6-methylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide (CID 54859403) is 2-(2,4-dichloro-6-methylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide.

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

The canonical SMILES for 2-(2,4-dichloro-6-methylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide is Cc1cc(C)c2oc(Cc3ccc(NC(=S)NC(=O)COc4c(C)cc(Cl)cc4Cl)cc3)nc2c1.

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

The InChIKey is CTAMBBBJQRWDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O3S/c1-14-8-15(2)25-21(9-14)30-23(34-25)11-17-4-6-19(7-5-17)29-26(35)31-22(32)13-33-24-16(3)10-18(27)12-20(24)28/h4-10,12H,11,13H2,1-3H3,(H2,29,31,32,35).

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

2-(2,4-dichloro-6-methylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide has a molecular weight of 528.46 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichloro-6-methylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 54859403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).