(E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enenitrile;hydrochloride

C19H16ClN3S — CID 18558668

IUPAC(E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enenitrile;hydrochloride
SMILESCc1ccc(-c2csc(/C(C#N)=C/c3cccnc3)n2)c(C)c1.Cl
InChIInChI=1S/C19H15N3S.ClH/c1-13-5-6-17(14(2)8-13)18-12-23-19(22-18)16(10-20)9-15-4-3-7-21-11-15;/h3-9,11-12H,1-2H3;1H/b16-9+;
InChIKeyGDTQEKMSAMXEKJ-QOVZSLTQSA-N
MW353.88 g/mol
LogP5.31
Rot. Bonds3

About (E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enenitrile;hydrochloride

(E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enenitrile;hydrochloride (PubChem CID 18558668) has the molecular formula C19H16ClN3S and a molecular weight of 353.88 g/mol. Its IUPAC name is (E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enenitrile;hydrochloride.

Molecular Properties

Compound Name(E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enenitrile;hydrochloride
PubChem CID18558668
Molecular FormulaC19H16ClN3S
Molecular Weight353.88 g/mol
Exact Mass353.08
IUPAC Name(E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enenitrile;hydrochloride
SMILESCc1ccc(-c2csc(/C(C#N)=C/c3cccnc3)n2)c(C)c1.Cl
InChIInChI=1S/C19H15N3S.ClH/c1-13-5-6-17(14(2)8-13)18-12-23-19(22-18)16(10-20)9-15-4-3-7-21-11-15;/h3-9,11-12H,1-2H3;1H/b16-9+;
InChIKeyGDTQEKMSAMXEKJ-QOVZSLTQSA-N
XLogP5.31
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.88
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile
CID 4105774
(Z)-3-(2-chlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7289830
(Z)-2-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enenitrile
CID 75459402
3-(2,4-dichlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2840537
(Z)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylanilino)prop-2-enenitrile
CID 7366136
(E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylanilino)prop-2-enenitrile
CID 5418871
3-(2-bromo-4-methylanilino)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3749262
4-[(E)-2-cyano-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate
CID 7157952
(Z)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enenitrile
CID 18558306
3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2837945
(E)-3-(3,4-dimethylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 52643567
(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile
CID 5289782

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enenitrile;hydrochloride?
The IUPAC name of (E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enenitrile;hydrochloride (CID 18558668) is (E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enenitrile;hydrochloride.
What is the SMILES notation for (E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enenitrile;hydrochloride?
The canonical SMILES for (E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enenitrile;hydrochloride is Cc1ccc(-c2csc(/C(C#N)=C/c3cccnc3)n2)c(C)c1.Cl.
What is the InChIKey of (E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enenitrile;hydrochloride?
The InChIKey is GDTQEKMSAMXEKJ-QOVZSLTQSA-N. The full InChI is InChI=1S/C19H15N3S.ClH/c1-13-5-6-17(14(2)8-13)18-12-23-19(22-18)16(10-20)9-15-4-3-7-21-11-15;/h3-9,11-12H,1-2H3;1H/b16-9+;.
What are the key properties of (E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enenitrile;hydrochloride?
(E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enenitrile;hydrochloride has a molecular weight of 353.88 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enenitrile;hydrochloride is sourced from PubChem (CID 18558668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).