3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide

C23H17ClN4OS2 — CID 23973384

About 3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide

3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 23973384) has the molecular formula C23H17ClN4OS2 and a molecular weight of 465.00 g/mol. Its IUPAC name is 3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
• PubChem CID: 23973384
• Molecular Formula: C23H17ClN4OS2
• Molecular Weight: 465.00 g/mol
• Exact Mass: 464.05
• IUPAC Name: 3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
• SMILES: Cc1ccc2nc(NC(=O)CCSc3nc(-c4ccc(Cl)cc4)ccc3C#N)sc2c1
• InChI: InChI=1S/C23H17ClN4OS2/c1-14-2-8-19-20(12-14)31-23(27-19)28-21(29)10-11-30-22-16(13-25)5-9-18(26-22)15-3-6-17(24)7-4-15/h2-9,12H,10-11H2,1H3,(H,27,28,29)
• InChIKey: FBNOMBAIVZVMFX-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.00
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide (CID 23973384) is 3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide.

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

The canonical SMILES for 3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide is Cc1ccc2nc(NC(=O)CCSc3nc(-c4ccc(Cl)cc4)ccc3C#N)sc2c1.

What is the InChIKey of 3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?

The InChIKey is FBNOMBAIVZVMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4OS2/c1-14-2-8-19-20(12-14)31-23(27-19)28-21(29)10-11-30-22-16(13-25)5-9-18(26-22)15-3-6-17(24)7-4-15/h2-9,12H,10-11H2,1H3,(H,27,28,29).

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

3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 465.00 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 23973384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).