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

C24H18N4O2S3 — CID 19723701

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

2-(1,3-benzodioxol-5-yl)-4-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 19723701) has the molecular formula C24H18N4O2S3 and a molecular weight of 490.64 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-[[5-(1-benzothiophen-3-yl)-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-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
• PubChem CID: 19723701
• Molecular Formula: C24H18N4O2S3
• Molecular Weight: 490.64 g/mol
• Exact Mass: 490.06
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-4-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
• SMILES: C=CCn1c(SCc2csc(-c3ccc4c(c3)OCO4)n2)nnc1-c1csc2ccccc12
• InChI: InChI=1S/C24H18N4O2S3/c1-2-9-28-22(18-13-31-21-6-4-3-5-17(18)21)26-27-24(28)33-12-16-11-32-23(25-16)15-7-8-19-20(10-15)30-14-29-19/h2-8,10-11,13H,1,9,12,14H2
• InChIKey: ZKQFMQYOFQKXDZ-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 62.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.64
LogP ≤ 5	6.49
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-benzothiophen-3-yl)-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-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 19723701) is 2-(1,3-benzodioxol-5-yl)-4-[[5-(1-benzothiophen-3-yl)-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-benzothiophen-3-yl)-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-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is C=CCn1c(SCc2csc(-c3ccc4c(c3)OCO4)n2)nnc1-c1csc2ccccc12.

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

The InChIKey is ZKQFMQYOFQKXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2S3/c1-2-9-28-22(18-13-31-21-6-4-3-5-17(18)21)26-27-24(28)33-12-16-11-32-23(25-16)15-7-8-19-20(10-15)30-14-29-19/h2-8,10-11,13H,1,9,12,14H2.

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

2-(1,3-benzodioxol-5-yl)-4-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 490.64 g/mol, XLogP of 6.49, 7 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-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 19723701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).