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

C28H30N4O3S2 — CID 19639694

About 2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(4-tert-butylphenoxy)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-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 19639694) has the molecular formula C28H30N4O3S2 and a molecular weight of 534.71 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(4-tert-butylphenoxy)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-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
• PubChem CID: 19639694
• Molecular Formula: C28H30N4O3S2
• Molecular Weight: 534.71 g/mol
• Exact Mass: 534.18
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(4-tert-butylphenoxy)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(C(C)(C)C)cc1
• InChI: InChI=1S/C28H30N4O3S2/c1-6-13-32-25(18(2)35-22-10-8-20(9-11-22)28(3,4)5)30-31-27(32)37-16-21-15-36-26(29-21)19-7-12-23-24(14-19)34-17-33-23/h6-12,14-15,18H,1,13,16-17H2,2-5H3
• InChIKey: INJSSBACVSSLRU-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 71.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.71
LogP ≤ 5	7.05
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-tert-butylphenoxy)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-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 19639694) is 2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(4-tert-butylphenoxy)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-tert-butylphenoxy)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-tert-butylphenoxy)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(C(C)(C)C)cc1.

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

The InChIKey is INJSSBACVSSLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S2/c1-6-13-32-25(18(2)35-22-10-8-20(9-11-22)28(3,4)5)30-31-27(32)37-16-21-15-36-26(29-21)19-7-12-23-24(14-19)34-17-33-23/h6-12,14-15,18H,1,13,16-17H2,2-5H3.

What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(4-tert-butylphenoxy)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-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 534.71 g/mol, XLogP of 7.05, 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-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 19639694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).