2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile

C25H18N6OS2 — CID 2406967

About 2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile

2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile (PubChem CID 2406967) has the molecular formula C25H18N6OS2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile
• PubChem CID: 2406967
• Molecular Formula: C25H18N6OS2
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.10
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile
• SMILES: Cc1ccccc1-n1c(SCC(O)=C(C#N)c2nc3ccccc3s2)nnc1-c1cccnc1
• InChI: InChI=1S/C25H18N6OS2/c1-16-7-2-4-10-20(16)31-23(17-8-6-12-27-14-17)29-30-25(31)33-15-21(32)18(13-26)24-28-19-9-3-5-11-22(19)34-24/h2-12,14,32H,15H2,1H3
• InChIKey: RXPVTEMEGSPWKY-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 100.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile (CID 2406967) is 2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile.

What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile?

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile is Cc1ccccc1-n1c(SCC(O)=C(C#N)c2nc3ccccc3s2)nnc1-c1cccnc1.

What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile?

The InChIKey is RXPVTEMEGSPWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6OS2/c1-16-7-2-4-10-20(16)31-23(17-8-6-12-27-14-17)29-30-25(31)33-15-21(32)18(13-26)24-28-19-9-3-5-11-22(19)34-24/h2-12,14,32H,15H2,1H3.

What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile?

2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile has a molecular weight of 482.59 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile is sourced from PubChem (CID 2406967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).