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

C23H18ClN3O3S2 — CID 23935376

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

2-(4-chlorophenyl)sulfanyl-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide (PubChem CID 23935376) has the molecular formula C23H18ClN3O3S2 and a molecular weight of 484.00 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)sulfanyl-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide
• PubChem CID: 23935376
• Molecular Formula: C23H18ClN3O3S2
• Molecular Weight: 484.00 g/mol
• Exact Mass: 483.05
• IUPAC Name: 2-(4-chlorophenyl)sulfanyl-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide
• SMILES: COc1ccc(-c2nc3cc(NC(=S)NC(=O)CSc4ccc(Cl)cc4)ccc3o2)cc1
• InChI: InChI=1S/C23H18ClN3O3S2/c1-29-17-7-2-14(3-8-17)22-26-19-12-16(6-11-20(19)30-22)25-23(31)27-21(28)13-32-18-9-4-15(24)5-10-18/h2-12H,13H2,1H3,(H2,25,27,28,31)
• InChIKey: GWSIYYIAMNMJQB-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.00
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide?

The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide (CID 23935376) is 2-(4-chlorophenyl)sulfanyl-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide.

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

The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide is COc1ccc(-c2nc3cc(NC(=S)NC(=O)CSc4ccc(Cl)cc4)ccc3o2)cc1.

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

The InChIKey is GWSIYYIAMNMJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O3S2/c1-29-17-7-2-14(3-8-17)22-26-19-12-16(6-11-20(19)30-22)25-23(31)27-21(28)13-32-18-9-4-15(24)5-10-18/h2-12H,13H2,1H3,(H2,25,27,28,31).

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

2-(4-chlorophenyl)sulfanyl-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide has a molecular weight of 484.00 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)sulfanyl-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide is sourced from PubChem (CID 23935376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).