2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide

C24H20N4O3S2 — CID 4185125

About 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide

2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 4185125) has the molecular formula C24H20N4O3S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 4185125
• Molecular Formula: C24H20N4O3S2
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.10
• IUPAC Name: 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
• SMILES: CCOc1ccc2nc(NC(=O)CSc3nc(-c4ccc(OC)cc4)ccc3C#N)sc2c1
• InChI: InChI=1S/C24H20N4O3S2/c1-3-31-18-9-11-20-21(12-18)33-24(27-20)28-22(29)14-32-23-16(13-25)6-10-19(26-23)15-4-7-17(30-2)8-5-15/h4-12H,3,14H2,1-2H3,(H,27,28,29)
• InChIKey: PRVBAHPUVYGBBP-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide (CID 4185125) is 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide is CCOc1ccc2nc(NC(=O)CSc3nc(-c4ccc(OC)cc4)ccc3C#N)sc2c1.

What is the InChIKey of 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is PRVBAHPUVYGBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S2/c1-3-31-18-9-11-20-21(12-18)33-24(27-20)28-22(29)14-32-23-16(13-25)6-10-19(26-23)15-4-7-17(30-2)8-5-15/h4-12H,3,14H2,1-2H3,(H,27,28,29).

What are the key properties of 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?

2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 476.58 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 4185125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).