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

C24H20N4S3 — CID 19723684

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

4-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole (PubChem CID 19723684) has the molecular formula C24H20N4S3 and a molecular weight of 460.65 g/mol. Its IUPAC name is 4-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole.

Molecular Properties

• Compound Name: 4-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
• PubChem CID: 19723684
• Molecular Formula: C24H20N4S3
• Molecular Weight: 460.65 g/mol
• Exact Mass: 460.09
• IUPAC Name: 4-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
• SMILES: C=CCn1c(SCc2csc(-c3ccccc3C)n2)nnc1-c1csc2ccccc12
• InChI: InChI=1S/C24H20N4S3/c1-3-12-28-22(20-15-29-21-11-7-6-10-19(20)21)26-27-24(28)31-14-17-13-30-23(25-17)18-9-5-4-8-16(18)2/h3-11,13,15H,1,12,14H2,2H3
• InChIKey: MOBABYWDOQJDGV-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 43.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.65
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole (CID 19723684) is 4-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole.

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

The canonical SMILES for 4-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole is C=CCn1c(SCc2csc(-c3ccccc3C)n2)nnc1-c1csc2ccccc12.

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

The InChIKey is MOBABYWDOQJDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4S3/c1-3-12-28-22(20-15-29-21-11-7-6-10-19(20)21)26-27-24(28)31-14-17-13-30-23(25-17)18-9-5-4-8-16(18)2/h3-11,13,15H,1,12,14H2,2H3.

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

4-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole has a molecular weight of 460.65 g/mol, XLogP of 7.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 19723684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).