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

C26H20N6OS2 — CID 135929118

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

(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pent-2-enenitrile (PubChem CID 135929118) has the molecular formula C26H20N6OS2 and a molecular weight of 496.62 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pent-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pent-2-enenitrile
• PubChem CID: 135929118
• Molecular Formula: C26H20N6OS2
• Molecular Weight: 496.62 g/mol
• Exact Mass: 496.11
• IUPAC Name: (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pent-2-enenitrile
• SMILES: Cc1ccccc1-n1c(SC(C)/C(O)=C(\C#N)c2nc3ccccc3s2)nnc1-c1cccnc1
• InChI: InChI=1S/C26H20N6OS2/c1-16-8-3-5-11-21(16)32-24(18-9-7-13-28-15-18)30-31-26(32)34-17(2)23(33)19(14-27)25-29-20-10-4-6-12-22(20)35-25/h3-13,15,17,33H,1-2H3/b23-19-
• InChIKey: CEVAODAWXHSYGV-NMWGTECJSA-N
• XLogP: 6.22
• TPSA: 100.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.62
LogP ≤ 5	6.22
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 (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pent-2-enenitrile?

The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pent-2-enenitrile (CID 135929118) is (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pent-2-enenitrile.

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

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

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

The InChIKey is CEVAODAWXHSYGV-NMWGTECJSA-N. The full InChI is InChI=1S/C26H20N6OS2/c1-16-8-3-5-11-21(16)32-24(18-9-7-13-28-15-18)30-31-26(32)34-17(2)23(33)19(14-27)25-29-20-10-4-6-12-22(20)35-25/h3-13,15,17,33H,1-2H3/b23-19-.

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

(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pent-2-enenitrile has a molecular weight of 496.62 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pent-2-enenitrile is sourced from PubChem (CID 135929118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).