N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide

C24H18Cl3N3O3S — CID 4045497

About N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide

N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide (PubChem CID 4045497) has the molecular formula C24H18Cl3N3O3S and a molecular weight of 534.85 g/mol. Its IUPAC name is N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide.

Molecular Properties

• Compound Name: N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
• PubChem CID: 4045497
• Molecular Formula: C24H18Cl3N3O3S
• Molecular Weight: 534.85 g/mol
• Exact Mass: 533.01
• IUPAC Name: N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
• SMILES: Cc1ccc(-c2nc3cc(NC(=S)NC(=O)C(C)Oc4ccc(Cl)cc4Cl)ccc3o2)cc1Cl
• InChI: InChI=1S/C24H18Cl3N3O3S/c1-12-3-4-14(9-17(12)26)23-29-19-11-16(6-8-21(19)33-23)28-24(34)30-22(31)13(2)32-20-7-5-15(25)10-18(20)27/h3-11,13H,1-2H3,(H2,28,30,31,34)
• InChIKey: ZMALSWKNZFHCMD-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.85
LogP ≤ 5	7.04
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-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide?

The IUPAC name of N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide (CID 4045497) is N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide.

What is the SMILES notation for N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide?

The canonical SMILES for N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide is Cc1ccc(-c2nc3cc(NC(=S)NC(=O)C(C)Oc4ccc(Cl)cc4Cl)ccc3o2)cc1Cl.

What is the InChIKey of N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide?

The InChIKey is ZMALSWKNZFHCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl3N3O3S/c1-12-3-4-14(9-17(12)26)23-29-19-11-16(6-8-21(19)33-23)28-24(34)30-22(31)13(2)32-20-7-5-15(25)10-18(20)27/h3-11,13H,1-2H3,(H2,28,30,31,34).

What are the key properties of N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide?

N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide has a molecular weight of 534.85 g/mol, XLogP of 7.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide is sourced from PubChem (CID 4045497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).