[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone

C24H21F3N4OS2 — CID 72694787

About [(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone

[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone (PubChem CID 72694787) has the molecular formula C24H21F3N4OS2 and a molecular weight of 502.59 g/mol. Its IUPAC name is [(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: [(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone
• PubChem CID: 72694787
• Molecular Formula: C24H21F3N4OS2
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.11
• IUPAC Name: [(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone
• SMILES: CSc1cccc2[nH]c([C@@H]3CCCN3C(=O)c3nc(C)sc3-c3cccc(C(F)(F)F)c3)nc12
• InChI: InChI=1S/C24H21F3N4OS2/c1-13-28-20(21(34-13)14-6-3-7-15(12-14)24(25,26)27)23(32)31-11-5-9-17(31)22-29-16-8-4-10-18(33-2)19(16)30-22/h3-4,6-8,10,12,17H,5,9,11H2,1-2H3,(H,29,30)/t17-/m0/s1
• InChIKey: KGKZRTMWKKDPKH-KRWDZBQOSA-N
• XLogP: 6.71
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone?

The IUPAC name of [(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone (CID 72694787) is [(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone.

What is the SMILES notation for [(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone?

The canonical SMILES for [(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone is CSc1cccc2[nH]c([C@@H]3CCCN3C(=O)c3nc(C)sc3-c3cccc(C(F)(F)F)c3)nc12.

What is the InChIKey of [(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone?

The InChIKey is KGKZRTMWKKDPKH-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H21F3N4OS2/c1-13-28-20(21(34-13)14-6-3-7-15(12-14)24(25,26)27)23(32)31-11-5-9-17(31)22-29-16-8-4-10-18(33-2)19(16)30-22/h3-4,6-8,10,12,17H,5,9,11H2,1-2H3,(H,29,30)/t17-/m0/s1.

What are the key properties of [(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone?

[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 502.59 g/mol, XLogP of 6.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 72694787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).