2-(4-chlorophenyl)sulfanyl-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide

C23H19ClN2O2S — CID 3493106

About 2-(4-chlorophenyl)sulfanyl-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide

2-(4-chlorophenyl)sulfanyl-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide (PubChem CID 3493106) has the molecular formula C23H19ClN2O2S and a molecular weight of 422.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)sulfanyl-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide
• PubChem CID: 3493106
• Molecular Formula: C23H19ClN2O2S
• Molecular Weight: 422.94 g/mol
• Exact Mass: 422.09
• IUPAC Name: 2-(4-chlorophenyl)sulfanyl-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide
• SMILES: Cc1cc2nc(-c3cccc(NC(=O)CSc4ccc(Cl)cc4)c3)oc2cc1C
• InChI: InChI=1S/C23H19ClN2O2S/c1-14-10-20-21(11-15(14)2)28-23(26-20)16-4-3-5-18(12-16)25-22(27)13-29-19-8-6-17(24)7-9-19/h3-12H,13H2,1-2H3,(H,25,27)
• InChIKey: TXWXIQJBWWZCDY-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.94
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide?

The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide (CID 3493106) is 2-(4-chlorophenyl)sulfanyl-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide.

What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide?

The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide is Cc1cc2nc(-c3cccc(NC(=O)CSc4ccc(Cl)cc4)c3)oc2cc1C.

What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide?

The InChIKey is TXWXIQJBWWZCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2S/c1-14-10-20-21(11-15(14)2)28-23(26-20)16-4-3-5-18(12-16)25-22(27)13-29-19-8-6-17(24)7-9-19/h3-12H,13H2,1-2H3,(H,25,27).

What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide?

2-(4-chlorophenyl)sulfanyl-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide has a molecular weight of 422.94 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)sulfanyl-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 3493106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).