(E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile

C18H22N2S — CID 154614988

IUPAC(E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile
SMILESCC(C)(C)/C=C(\C#N)c1nc2ccc(C(C)(C)C)cc2s1
InChIInChI=1S/C18H22N2S/c1-17(2,3)10-12(11-19)16-20-14-8-7-13(18(4,5)6)9-15(14)21-16/h7-10H,1-6H3/b12-10+
InChIKeyGLHLFLUHPZCMKE-ZRDIBKRKSA-N
MW298.46 g/mol
LogP5.55
Rot. Bonds1

About (E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile

(E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile (PubChem CID 154614988) has the molecular formula C18H22N2S and a molecular weight of 298.46 g/mol. Its IUPAC name is (E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile
PubChem CID154614988
Molecular FormulaC18H22N2S
Molecular Weight298.46 g/mol
Exact Mass298.15
IUPAC Name(E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile
SMILESCC(C)(C)/C=C(\C#N)c1nc2ccc(C(C)(C)C)cc2s1
InChIInChI=1S/C18H22N2S/c1-17(2,3)10-12(11-19)16-20-14-8-7-13(18(4,5)6)9-15(14)21-16/h7-10H,1-6H3/b12-10+
InChIKeyGLHLFLUHPZCMKE-ZRDIBKRKSA-N
XLogP5.55
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.46
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile
CID 139315217
(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
6-tert-butyl-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine
CID 58672198
2-(6-tert-butyl-1,3-benzothiazol-2-yl)propan-2-amine
CID 84633257
(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5348790
(E)-2-(6-bromo-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile
CID 157480172
2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 3909712
6-tert-butyl-2-ethyl-1,3-benzothiazole;ethane
CID 142320199
(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 42335660
(2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(3Z)-3-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile
CID 136669220
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 7448091
(E)-2-(1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 7791432

Frequently Asked Questions

What is the IUPAC name of (E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile?
The IUPAC name of (E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile (CID 154614988) is (E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile.
What is the SMILES notation for (E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile?
The canonical SMILES for (E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile is CC(C)(C)/C=C(\C#N)c1nc2ccc(C(C)(C)C)cc2s1.
What is the InChIKey of (E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile?
The InChIKey is GLHLFLUHPZCMKE-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H22N2S/c1-17(2,3)10-12(11-19)16-20-14-8-7-13(18(4,5)6)9-15(14)21-16/h7-10H,1-6H3/b12-10+.
What are the key properties of (E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile?
(E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile has a molecular weight of 298.46 g/mol, XLogP of 5.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 154614988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).