1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H20FN5OS2 — CID 112784668

About 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 112784668) has the molecular formula C22H20FN5OS2 and a molecular weight of 453.57 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 112784668
• Molecular Formula: C22H20FN5OS2
• Molecular Weight: 453.57 g/mol
• Exact Mass: 453.11
• IUPAC Name: 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: C=CCn1c(SCC(=O)c2cc(C)n(-c3nccs3)c2C)nnc1-c1ccccc1F
• InChI: InChI=1S/C22H20FN5OS2/c1-4-10-27-20(16-7-5-6-8-18(16)23)25-26-22(27)31-13-19(29)17-12-14(2)28(15(17)3)21-24-9-11-30-21/h4-9,11-12H,1,10,13H2,2-3H3
• InChIKey: DCULMRFHWVCAEB-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 65.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.57
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 112784668) is 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is C=CCn1c(SCC(=O)c2cc(C)n(-c3nccs3)c2C)nnc1-c1ccccc1F.

What is the InChIKey of 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The InChIKey is DCULMRFHWVCAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5OS2/c1-4-10-27-20(16-7-5-6-8-18(16)23)25-26-22(27)31-13-19(29)17-12-14(2)28(15(17)3)21-24-9-11-30-21/h4-9,11-12H,1,10,13H2,2-3H3.

What are the key properties of 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 453.57 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 112784668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).