2-(4-chlorophenyl)sulfanyl-N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide

C22H14Cl3N3O2S2 — CID 23990798

About 2-(4-chlorophenyl)sulfanyl-N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide

2-(4-chlorophenyl)sulfanyl-N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide (PubChem CID 23990798) has the molecular formula C22H14Cl3N3O2S2 and a molecular weight of 522.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)sulfanyl-N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide
• PubChem CID: 23990798
• Molecular Formula: C22H14Cl3N3O2S2
• Molecular Weight: 522.87 g/mol
• Exact Mass: 520.96
• IUPAC Name: 2-(4-chlorophenyl)sulfanyl-N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide
• SMILES: O=C(CSc1ccc(Cl)cc1)NC(=S)Nc1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1
• InChI: InChI=1S/C22H14Cl3N3O2S2/c23-12-4-7-14(8-5-12)32-11-19(29)28-22(31)26-13-6-9-18-17(10-13)27-21(30-18)15-2-1-3-16(24)20(15)25/h1-10H,11H2,(H2,26,28,29,31)
• InChIKey: WXGIGGAPKNVUDI-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.87
LogP ≤ 5	7.06
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-chlorophenyl)sulfanyl-N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide?

The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide (CID 23990798) is 2-(4-chlorophenyl)sulfanyl-N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide.

What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide?

The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide is O=C(CSc1ccc(Cl)cc1)NC(=S)Nc1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1.

What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide?

The InChIKey is WXGIGGAPKNVUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl3N3O2S2/c23-12-4-7-14(8-5-12)32-11-19(29)28-22(31)26-13-6-9-18-17(10-13)27-21(30-18)15-2-1-3-16(24)20(15)25/h1-10H,11H2,(H2,26,28,29,31).

What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide?

2-(4-chlorophenyl)sulfanyl-N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide has a molecular weight of 522.87 g/mol, XLogP of 7.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)sulfanyl-N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide is sourced from PubChem (CID 23990798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).