[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[4-methylidene-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone

C26H26N4OS2 — CID 118127921

About [5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[4-methylidene-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone

[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[4-methylidene-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 118127921) has the molecular formula C26H26N4OS2 and a molecular weight of 474.66 g/mol. Its IUPAC name is [5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[4-methylidene-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[4-methylidene-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
• PubChem CID: 118127921
• Molecular Formula: C26H26N4OS2
• Molecular Weight: 474.66 g/mol
• Exact Mass: 474.15
• IUPAC Name: [5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[4-methylidene-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
• SMILES: C=C1CC(c2nc3ccc(SC)cc3[nH]2)N(C(=O)c2nc(C)sc2-c2ccc(C)c(C)c2)C1
• InChI: InChI=1S/C26H26N4OS2/c1-14-10-22(25-28-20-9-8-19(32-5)12-21(20)29-25)30(13-14)26(31)23-24(33-17(4)27-23)18-7-6-15(2)16(3)11-18/h6-9,11-12,22H,1,10,13H2,2-5H3,(H,28,29)
• InChIKey: XJHUXYZRPRBTGY-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.66
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[4-methylidene-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?

The IUPAC name of [5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[4-methylidene-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone (CID 118127921) is [5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[4-methylidene-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[4-methylidene-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[4-methylidene-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone is C=C1CC(c2nc3ccc(SC)cc3[nH]2)N(C(=O)c2nc(C)sc2-c2ccc(C)c(C)c2)C1.

What is the InChIKey of [5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[4-methylidene-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?

The InChIKey is XJHUXYZRPRBTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS2/c1-14-10-22(25-28-20-9-8-19(32-5)12-21(20)29-25)30(13-14)26(31)23-24(33-17(4)27-23)18-7-6-15(2)16(3)11-18/h6-9,11-12,22H,1,10,13H2,2-5H3,(H,28,29).

What are the key properties of [5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[4-methylidene-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?

[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[4-methylidene-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 474.66 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[4-methylidene-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).