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

C25H24N4O3S2 — CID 19632293

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

2-(1,3-benzodioxol-5-yl)-4-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 19632293) has the molecular formula C25H24N4O3S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-[[5-[(4-ethylphenoxy)methyl]-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-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
• PubChem CID: 19632293
• Molecular Formula: C25H24N4O3S2
• Molecular Weight: 492.63 g/mol
• Exact Mass: 492.13
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-4-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
• SMILES: C=CCn1c(COc2ccc(CC)cc2)nnc1SCc1csc(-c2ccc3c(c2)OCO3)n1
• InChI: InChI=1S/C25H24N4O3S2/c1-3-11-29-23(13-30-20-8-5-17(4-2)6-9-20)27-28-25(29)34-15-19-14-33-24(26-19)18-7-10-21-22(12-18)32-16-31-21/h3,5-10,12,14H,1,4,11,13,15-16H2,2H3
• InChIKey: WYFPKHCMLUSPNM-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 71.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.63
LogP ≤ 5	5.75
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-[(4-ethylphenoxy)methyl]-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-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 19632293) is 2-(1,3-benzodioxol-5-yl)-4-[[5-[(4-ethylphenoxy)methyl]-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-[(4-ethylphenoxy)methyl]-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-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is C=CCn1c(COc2ccc(CC)cc2)nnc1SCc1csc(-c2ccc3c(c2)OCO3)n1.

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

The InChIKey is WYFPKHCMLUSPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S2/c1-3-11-29-23(13-30-20-8-5-17(4-2)6-9-20)27-28-25(29)34-15-19-14-33-24(26-19)18-7-10-21-22(12-18)32-16-31-21/h3,5-10,12,14H,1,4,11,13,15-16H2,2H3.

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

2-(1,3-benzodioxol-5-yl)-4-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 492.63 g/mol, XLogP of 5.75, 10 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-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 19632293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).