2-(4-chlorophenyl)sulfanyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide

C23H20ClN3O2S2 — CID 41117738

About 2-(4-chlorophenyl)sulfanyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide

2-(4-chlorophenyl)sulfanyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 41117738) has the molecular formula C23H20ClN3O2S2 and a molecular weight of 470.02 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)sulfanyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 41117738
• Molecular Formula: C23H20ClN3O2S2
• Molecular Weight: 470.02 g/mol
• Exact Mass: 469.07
• IUPAC Name: 2-(4-chlorophenyl)sulfanyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
• SMILES: CCOc1cccc2sc(N(Cc3cccnc3)C(=O)CSc3ccc(Cl)cc3)nc12
• InChI: InChI=1S/C23H20ClN3O2S2/c1-2-29-19-6-3-7-20-22(19)26-23(31-20)27(14-16-5-4-12-25-13-16)21(28)15-30-18-10-8-17(24)9-11-18/h3-13H,2,14-15H2,1H3
• InChIKey: UBYZNEGAXWIRAK-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 55.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.02
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?

The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide (CID 41117738) is 2-(4-chlorophenyl)sulfanyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide.

What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?

The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide is CCOc1cccc2sc(N(Cc3cccnc3)C(=O)CSc3ccc(Cl)cc3)nc12.

What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?

The InChIKey is UBYZNEGAXWIRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2S2/c1-2-29-19-6-3-7-20-22(19)26-23(31-20)27(14-16-5-4-12-25-13-16)21(28)15-30-18-10-8-17(24)9-11-18/h3-13H,2,14-15H2,1H3.

What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?

2-(4-chlorophenyl)sulfanyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 470.02 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)sulfanyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 41117738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).