(E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile;(E)-2-(1,3-benzoxazol-2-yl)-4,4-dimethylpent-2-enenitrile;(E)-4,4-dimethyl-2-(6-methyl-1,3-benzothiazol-2-yl)pent-2-enenitrile;(E)-4,4-dimethyl-2-(6-methyl-1,3-benzoxazol-2-yl)pent-2-enenitrile

C58H60N8O2S2 — CID 158980076

About (E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile;(E)-2-(1,3-benzoxazol-2-yl)-4,4-dimethylpent-2-enenitrile;(E)-4,4-dimethyl-2-(6-methyl-1,3-benzothiazol-2-yl)pent-2-enenitrile;(E)-4,4-dimethyl-2-(6-methyl-1,3-benzoxazol-2-yl)pent-2-enenitrile

(E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile;(E)-2-(1,3-benzoxazol-2-yl)-4,4-dimethylpent-2-enenitrile;(E)-4,4-dimethyl-2-(6-methyl-1,3-benzothiazol-2-yl)pent-2-enenitrile;(E)-4,4-dimethyl-2-(6-methyl-1,3-benzoxazol-2-yl)pent-2-enenitrile (PubChem CID 158980076) has the molecular formula C58H60N8O2S2 and a molecular weight of 965.31 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile;(E)-2-(1,3-benzoxazol-2-yl)-4,4-dimethylpent-2-enenitrile;(E)-4,4-dimethyl-2-(6-methyl-1,3-benzothiazol-2-yl)pent-2-enenitrile;(E)-4,4-dimethyl-2-(6-methyl-1,3-benzoxazol-2-yl)pent-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile;(E)-2-(1,3-benzoxazol-2-yl)-4,4-dimethylpent-2-enenitrile;(E)-4,4-dimethyl-2-(6-methyl-1,3-benzothiazol-2-yl)pent-2-enenitrile;(E)-4,4-dimethyl-2-(6-methyl-1,3-benzoxazol-2-yl)pent-2-enenitrile
• PubChem CID: 158980076
• Molecular Formula: C58H60N8O2S2
• Molecular Weight: 965.31 g/mol
• Exact Mass: 964.43
• IUPAC Name: (E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile;(E)-2-(1,3-benzoxazol-2-yl)-4,4-dimethylpent-2-enenitrile;(E)-4,4-dimethyl-2-(6-methyl-1,3-benzothiazol-2-yl)pent-2-enenitrile;(E)-4,4-dimethyl-2-(6-methyl-1,3-benzoxazol-2-yl)pent-2-enenitrile
• SMILES: CC(C)(C)/C=C(\C#N)c1nc2ccccc2o1.CC(C)(C)/C=C(\C#N)c1nc2ccccc2s1.Cc1ccc2nc(/C(C#N)=C/C(C)(C)C)oc2c1.Cc1ccc2nc(/C(C#N)=C/C(C)(C)C)sc2c1
• InChI: InChI=1S/C15H16N2O.C15H16N2S.C14H14N2O.C14H14N2S/c2*1-10-5-6-12-13(7-10)18-14(17-12)11(9-16)8-15(2,3)4;2*1-14(2,3)8-10(9-15)13-16-11-6-4-5-7-12(11)17-13/h2*5-8H,1-4H3;2*4-8H,1-3H3/b2*11-8+;2*10-8+
• InChIKey: JOWPRSRNWMPSHZ-HUQPJNGRSA-N
• XLogP: 16.68
• TPSA: 173.00 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.31
LogP ≤ 5	16.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile;(E)-2-(1,3-benzoxazol-2-yl)-4,4-dimethylpent-2-enenitrile;(E)-4,4-dimethyl-2-(6-methyl-1,3-benzothiazol-2-yl)pent-2-enenitrile;(E)-4,4-dimethyl-2-(6-methyl-1,3-benzoxazol-2-yl)pent-2-enenitrile?

The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile;(E)-2-(1,3-benzoxazol-2-yl)-4,4-dimethylpent-2-enenitrile;(E)-4,4-dimethyl-2-(6-methyl-1,3-benzothiazol-2-yl)pent-2-enenitrile;(E)-4,4-dimethyl-2-(6-methyl-1,3-benzoxazol-2-yl)pent-2-enenitrile (CID 158980076) is (E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile;(E)-2-(1,3-benzoxazol-2-yl)-4,4-dimethylpent-2-enenitrile;(E)-4,4-dimethyl-2-(6-methyl-1,3-benzothiazol-2-yl)pent-2-enenitrile;(E)-4,4-dimethyl-2-(6-methyl-1,3-benzoxazol-2-yl)pent-2-enenitrile.

What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile;(E)-2-(1,3-benzoxazol-2-yl)-4,4-dimethylpent-2-enenitrile;(E)-4,4-dimethyl-2-(6-methyl-1,3-benzothiazol-2-yl)pent-2-enenitrile;(E)-4,4-dimethyl-2-(6-methyl-1,3-benzoxazol-2-yl)pent-2-enenitrile?

The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile;(E)-2-(1,3-benzoxazol-2-yl)-4,4-dimethylpent-2-enenitrile;(E)-4,4-dimethyl-2-(6-methyl-1,3-benzothiazol-2-yl)pent-2-enenitrile;(E)-4,4-dimethyl-2-(6-methyl-1,3-benzoxazol-2-yl)pent-2-enenitrile is CC(C)(C)/C=C(\C#N)c1nc2ccccc2o1.CC(C)(C)/C=C(\C#N)c1nc2ccccc2s1.Cc1ccc2nc(/C(C#N)=C/C(C)(C)C)oc2c1.Cc1ccc2nc(/C(C#N)=C/C(C)(C)C)sc2c1.

What is the InChIKey of (E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile;(E)-2-(1,3-benzoxazol-2-yl)-4,4-dimethylpent-2-enenitrile;(E)-4,4-dimethyl-2-(6-methyl-1,3-benzothiazol-2-yl)pent-2-enenitrile;(E)-4,4-dimethyl-2-(6-methyl-1,3-benzoxazol-2-yl)pent-2-enenitrile?

The InChIKey is JOWPRSRNWMPSHZ-HUQPJNGRSA-N. The full InChI is InChI=1S/C15H16N2O.C15H16N2S.C14H14N2O.C14H14N2S/c2*1-10-5-6-12-13(7-10)18-14(17-12)11(9-16)8-15(2,3)4;2*1-14(2,3)8-10(9-15)13-16-11-6-4-5-7-12(11)17-13/h2*5-8H,1-4H3;2*4-8H,1-3H3/b2*11-8+;2*10-8+.

What are the key properties of (E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile;(E)-2-(1,3-benzoxazol-2-yl)-4,4-dimethylpent-2-enenitrile;(E)-4,4-dimethyl-2-(6-methyl-1,3-benzothiazol-2-yl)pent-2-enenitrile;(E)-4,4-dimethyl-2-(6-methyl-1,3-benzoxazol-2-yl)pent-2-enenitrile?

(E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile;(E)-2-(1,3-benzoxazol-2-yl)-4,4-dimethylpent-2-enenitrile;(E)-4,4-dimethyl-2-(6-methyl-1,3-benzothiazol-2-yl)pent-2-enenitrile;(E)-4,4-dimethyl-2-(6-methyl-1,3-benzoxazol-2-yl)pent-2-enenitrile has a molecular weight of 965.31 g/mol, XLogP of 16.68, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile;(E)-2-(1,3-benzoxazol-2-yl)-4,4-dimethylpent-2-enenitrile;(E)-4,4-dimethyl-2-(6-methyl-1,3-benzothiazol-2-yl)pent-2-enenitrile;(E)-4,4-dimethyl-2-(6-methyl-1,3-benzoxazol-2-yl)pent-2-enenitrile is sourced from PubChem (CID 158980076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).