4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-1,3-thiazole

C19H15FN4OS2 — CID 112809319

About 4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-1,3-thiazole

4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-1,3-thiazole (PubChem CID 112809319) has the molecular formula C19H15FN4OS2 and a molecular weight of 398.49 g/mol. Its IUPAC name is 4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-1,3-thiazole.

Molecular Properties

• Compound Name: 4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-1,3-thiazole
• PubChem CID: 112809319
• Molecular Formula: C19H15FN4OS2
• Molecular Weight: 398.49 g/mol
• Exact Mass: 398.07
• IUPAC Name: 4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-1,3-thiazole
• SMILES: C=CCn1c(SCc2csc(-c3ccco3)n2)nnc1-c1ccccc1F
• InChI: InChI=1S/C19H15FN4OS2/c1-2-9-24-17(14-6-3-4-7-15(14)20)22-23-19(24)27-12-13-11-26-18(21-13)16-8-5-10-25-16/h2-8,10-11H,1,9,12H2
• InChIKey: VGTCDBUSNVLEJS-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 56.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.49
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-1,3-thiazole?

The IUPAC name of 4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-1,3-thiazole (CID 112809319) is 4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-1,3-thiazole.

What is the SMILES notation for 4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-1,3-thiazole?

The canonical SMILES for 4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-1,3-thiazole is C=CCn1c(SCc2csc(-c3ccco3)n2)nnc1-c1ccccc1F.

What is the InChIKey of 4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-1,3-thiazole?

The InChIKey is VGTCDBUSNVLEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4OS2/c1-2-9-24-17(14-6-3-4-7-15(14)20)22-23-19(24)27-12-13-11-26-18(21-13)16-8-5-10-25-16/h2-8,10-11H,1,9,12H2.

What are the key properties of 4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-1,3-thiazole?

4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-1,3-thiazole has a molecular weight of 398.49 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-1,3-thiazole is sourced from PubChem (CID 112809319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).