2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

C24H21FN4O3S2 — CID 17267484

About 2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 17267484) has the molecular formula C24H21FN4O3S2 and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
• PubChem CID: 17267484
• Molecular Formula: C24H21FN4O3S2
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.10
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
• SMILES: C=CCn1c(SCc2csc(-c3ccc4c(c3)OCO4)n2)nnc1C(C)Oc1ccc(F)cc1
• InChI: InChI=1S/C24H21FN4O3S2/c1-3-10-29-22(15(2)32-19-7-5-17(25)6-8-19)27-28-24(29)34-13-18-12-33-23(26-18)16-4-9-20-21(11-16)31-14-30-20/h3-9,11-12,15H,1,10,13-14H2,2H3
• InChIKey: PDUGIJFDKHLFNQ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 71.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 17267484) is 2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

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

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is C=CCn1c(SCc2csc(-c3ccc4c(c3)OCO4)n2)nnc1C(C)Oc1ccc(F)cc1.

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

The InChIKey is PDUGIJFDKHLFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3S2/c1-3-10-29-22(15(2)32-19-7-5-17(25)6-8-19)27-28-24(29)34-13-18-12-33-23(26-18)16-4-9-20-21(11-16)31-14-30-20/h3-9,11-12,15H,1,10,13-14H2,2H3.

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

2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 496.59 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 17267484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).