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

C14H14N2S — CID 139315217

IUPAC(E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile
SMILESCC(C)(C)/C=C(\C#N)c1nc2ccccc2s1
InChIInChI=1S/C14H14N2S/c1-14(2,3)8-10(9-15)13-16-11-6-4-5-7-12(11)17-13/h4-8H,1-3H3/b10-8+
InChIKeyMSPCQUIGXBELNX-CSKARUKUSA-N
MW242.35 g/mol
LogP4.25
Rot. Bonds1

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

(E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile (PubChem CID 139315217) has the molecular formula C14H14N2S and a molecular weight of 242.35 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile
PubChem CID139315217
Molecular FormulaC14H14N2S
Molecular Weight242.35 g/mol
Exact Mass242.09
IUPAC Name(E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile
SMILESCC(C)(C)/C=C(\C#N)c1nc2ccccc2s1
InChIInChI=1S/C14H14N2S/c1-14(2,3)8-10(9-15)13-16-11-6-4-5-7-12(11)17-13/h4-8H,1-3H3/b10-8+
InChIKeyMSPCQUIGXBELNX-CSKARUKUSA-N
XLogP4.25
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 54.25
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-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile
CID 154614988
(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
2-(1,3-benzothiazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
CID 4562591
N-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]ethanethioamide
CID 3705544
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)prop-2-enenitrile
CID 6140962
(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5348790
(E)-2-(1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 7791432
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 17365782
(E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-pyridinyl)prop-2-enenitrile
CID 54613680
2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 3909712
(Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-3-yl)prop-2-enenitrile
CID 21205156
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 92971438

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile (CID 139315217) is (E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile is CC(C)(C)/C=C(\C#N)c1nc2ccccc2s1.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile?
The InChIKey is MSPCQUIGXBELNX-CSKARUKUSA-N. The full InChI is InChI=1S/C14H14N2S/c1-14(2,3)8-10(9-15)13-16-11-6-4-5-7-12(11)17-13/h4-8H,1-3H3/b10-8+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile?
(E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile has a molecular weight of 242.35 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 139315217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).