N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide

C24H20ClN3O3S — CID 1325340

About N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide

N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide (PubChem CID 1325340) has the molecular formula C24H20ClN3O3S and a molecular weight of 465.96 g/mol. Its IUPAC name is N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
• PubChem CID: 1325340
• Molecular Formula: C24H20ClN3O3S
• Molecular Weight: 465.96 g/mol
• Exact Mass: 465.09
• IUPAC Name: N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
• SMILES: Cc1cccc(OCC(=O)NC(=S)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)c1
• InChI: InChI=1S/C24H20ClN3O3S/c1-14-4-3-5-17(10-14)30-13-22(29)28-24(32)27-19-12-16(7-8-18(19)25)23-26-20-11-15(2)6-9-21(20)31-23/h3-12H,13H2,1-2H3,(H2,27,28,29,32)
• InChIKey: ZWIQILIPASDDCZ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.96
LogP ≤ 5	5.66
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-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide?

The IUPAC name of N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide (CID 1325340) is N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide.

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

The canonical SMILES for N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide is Cc1cccc(OCC(=O)NC(=S)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)c1.

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

The InChIKey is ZWIQILIPASDDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O3S/c1-14-4-3-5-17(10-14)30-13-22(29)28-24(32)27-19-12-16(7-8-18(19)25)23-26-20-11-15(2)6-9-21(20)31-23/h3-12H,13H2,1-2H3,(H2,27,28,29,32).

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

N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide has a molecular weight of 465.96 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 1325340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).