(E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylanilino)prop-2-enenitrile

C21H19N3S — CID 5418871

IUPAC(E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylanilino)prop-2-enenitrile
SMILESCc1ccc(-c2csc(/C(C#N)=C/Nc3ccccc3C)n2)c(C)c1
InChIInChI=1S/C21H19N3S/c1-14-8-9-18(16(3)10-14)20-13-25-21(24-20)17(11-22)12-23-19-7-5-4-6-15(19)2/h4-10,12-13,23H,1-3H3/b17-12+
InChIKeyBRVXFFWAUCDJJM-SFQUDFHCSA-N
MW345.47 g/mol
LogP5.71
Rot. Bonds4

About (E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylanilino)prop-2-enenitrile

(E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylanilino)prop-2-enenitrile (PubChem CID 5418871) has the molecular formula C21H19N3S and a molecular weight of 345.47 g/mol. Its IUPAC name is (E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylanilino)prop-2-enenitrile
PubChem CID5418871
Molecular FormulaC21H19N3S
Molecular Weight345.47 g/mol
Exact Mass345.13
IUPAC Name(E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylanilino)prop-2-enenitrile
SMILESCc1ccc(-c2csc(/C(C#N)=C/Nc3ccccc3C)n2)c(C)c1
InChIInChI=1S/C21H19N3S/c1-14-8-9-18(16(3)10-14)20-13-25-21(24-20)17(11-22)12-23-19-7-5-4-6-15(19)2/h4-10,12-13,23H,1-3H3/b17-12+
InChIKeyBRVXFFWAUCDJJM-SFQUDFHCSA-N
XLogP5.71
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.47
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylanilino)prop-2-enenitrile
CID 7366136
3-(2-bromo-4-methylanilino)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3749262
3-(2,4-dimethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3716941
2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile
CID 4105774
(E)-3-(2-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6091876
(Z)-3-(2-chlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7289830
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,4-dimethylanilino)prop-2-enenitrile
CID 3800284
(E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enenitrile;hydrochloride
CID 18558668
3-(2,4-dichlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2840537
2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile
CID 3361406
(Z)-3-(2,5-dimethylanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7365455
N-(2,4-dimethylanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3304755

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylanilino)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylanilino)prop-2-enenitrile (CID 5418871) is (E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylanilino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylanilino)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylanilino)prop-2-enenitrile is Cc1ccc(-c2csc(/C(C#N)=C/Nc3ccccc3C)n2)c(C)c1.
What is the InChIKey of (E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylanilino)prop-2-enenitrile?
The InChIKey is BRVXFFWAUCDJJM-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H19N3S/c1-14-8-9-18(16(3)10-14)20-13-25-21(24-20)17(11-22)12-23-19-7-5-4-6-15(19)2/h4-10,12-13,23H,1-3H3/b17-12+.
What are the key properties of (E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylanilino)prop-2-enenitrile?
(E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylanilino)prop-2-enenitrile has a molecular weight of 345.47 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 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-(2-methylanilino)prop-2-enenitrile is sourced from PubChem (CID 5418871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).