(2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]butanenitrile

C21H20N4OS2 — CID 40718152

About (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]butanenitrile

(2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]butanenitrile (PubChem CID 40718152) has the molecular formula C21H20N4OS2 and a molecular weight of 408.55 g/mol. Its IUPAC name is (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]butanenitrile.

Molecular Properties

• Compound Name: (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]butanenitrile
• PubChem CID: 40718152
• Molecular Formula: C21H20N4OS2
• Molecular Weight: 408.55 g/mol
• Exact Mass: 408.11
• IUPAC Name: (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]butanenitrile
• SMILES: Cc1csc([C@@H](C#N)C(=O)CSc2nc3c(n2-c2ccccc2)CCCC3)n1
• InChI: InChI=1S/C21H20N4OS2/c1-14-12-27-20(23-14)16(11-22)19(26)13-28-21-24-17-9-5-6-10-18(17)25(21)15-7-3-2-4-8-15/h2-4,7-8,12,16H,5-6,9-10,13H2,1H3/t16-/m0/s1
• InChIKey: UAOMDLDQXBHHGV-INIZCTEOSA-N
• XLogP: 4.48
• TPSA: 71.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.55
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]butanenitrile?

The IUPAC name of (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]butanenitrile (CID 40718152) is (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]butanenitrile.

What is the SMILES notation for (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]butanenitrile?

The canonical SMILES for (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]butanenitrile is Cc1csc([C@@H](C#N)C(=O)CSc2nc3c(n2-c2ccccc2)CCCC3)n1.

What is the InChIKey of (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]butanenitrile?

The InChIKey is UAOMDLDQXBHHGV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20N4OS2/c1-14-12-27-20(23-14)16(11-22)19(26)13-28-21-24-17-9-5-6-10-18(17)25(21)15-7-3-2-4-8-15/h2-4,7-8,12,16H,5-6,9-10,13H2,1H3/t16-/m0/s1.

What are the key properties of (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]butanenitrile?

(2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]butanenitrile has a molecular weight of 408.55 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]butanenitrile is sourced from PubChem (CID 40718152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).