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

C21H22N4O2S2 — CID 17381561

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

2-(1,3-benzodioxol-5-yl)-4-[(5-cyclopentyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole (PubChem CID 17381561) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-[(5-cyclopentyl-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-cyclopentyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
• PubChem CID: 17381561
• Molecular Formula: C21H22N4O2S2
• Molecular Weight: 426.57 g/mol
• Exact Mass: 426.12
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-4-[(5-cyclopentyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
• SMILES: C=CCn1c(SCc2csc(-c3ccc4c(c3)OCO4)n2)nnc1C1CCCC1
• InChI: InChI=1S/C21H22N4O2S2/c1-2-9-25-19(14-5-3-4-6-14)23-24-21(25)29-12-16-11-28-20(22-16)15-7-8-17-18(10-15)27-13-26-17/h2,7-8,10-11,14H,1,3-6,9,12-13H2
• InChIKey: SXIBLMYFPKLKRG-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 62.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.57
LogP ≤ 5	5.27
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 2-(1,3-benzodioxol-5-yl)-4-[(5-cyclopentyl-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-cyclopentyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole (CID 17381561) is 2-(1,3-benzodioxol-5-yl)-4-[(5-cyclopentyl-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-cyclopentyl-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-cyclopentyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole is C=CCn1c(SCc2csc(-c3ccc4c(c3)OCO4)n2)nnc1C1CCCC1.

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

The InChIKey is SXIBLMYFPKLKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-2-9-25-19(14-5-3-4-6-14)23-24-21(25)29-12-16-11-28-20(22-16)15-7-8-17-18(10-15)27-13-26-17/h2,7-8,10-11,14H,1,3-6,9,12-13H2.

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

2-(1,3-benzodioxol-5-yl)-4-[(5-cyclopentyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole has a molecular weight of 426.57 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-4-[(5-cyclopentyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 17381561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).