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

C23H18ClN3O2S2 — CID 23938457

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

2-(4-chlorophenyl)sulfanyl-N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide (PubChem CID 23938457) has the molecular formula C23H18ClN3O2S2 and a molecular weight of 468.00 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)sulfanyl-N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide
• PubChem CID: 23938457
• Molecular Formula: C23H18ClN3O2S2
• Molecular Weight: 468.00 g/mol
• Exact Mass: 467.05
• IUPAC Name: 2-(4-chlorophenyl)sulfanyl-N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide
• SMILES: Cc1cccc(-c2nc3cc(NC(=S)NC(=O)CSc4ccc(Cl)cc4)ccc3o2)c1
• InChI: InChI=1S/C23H18ClN3O2S2/c1-14-3-2-4-15(11-14)22-26-19-12-17(7-10-20(19)29-22)25-23(30)27-21(28)13-31-18-8-5-16(24)6-9-18/h2-12H,13H2,1H3,(H2,25,27,28,30)
• InChIKey: ATVFCNMAJKUUMW-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.00
LogP ≤ 5	6.06
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-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide?

The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide (CID 23938457) is 2-(4-chlorophenyl)sulfanyl-N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide.

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

The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide is Cc1cccc(-c2nc3cc(NC(=S)NC(=O)CSc4ccc(Cl)cc4)ccc3o2)c1.

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

The InChIKey is ATVFCNMAJKUUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2S2/c1-14-3-2-4-15(11-14)22-26-19-12-17(7-10-20(19)29-22)25-23(30)27-21(28)13-31-18-8-5-16(24)6-9-18/h2-12H,13H2,1H3,(H2,25,27,28,30).

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

2-(4-chlorophenyl)sulfanyl-N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide has a molecular weight of 468.00 g/mol, XLogP of 6.06, 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-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide is sourced from PubChem (CID 23938457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).