(Z)-3-(2,3-dimethylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C22H21N3S — CID 18558454

IUPAC(Z)-3-(2,3-dimethylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCCc1ccc(-c2csc(/C(C#N)=C\Nc3cccc(C)c3C)n2)cc1
InChIInChI=1S/C22H21N3S/c1-4-17-8-10-18(11-9-17)21-14-26-22(25-21)19(12-23)13-24-20-7-5-6-15(2)16(20)3/h5-11,13-14,24H,4H2,1-3H3/b19-13-
InChIKeyHYVFZVGMOBYRED-UYRXBGFRSA-N
MW359.50 g/mol
LogP5.97
Rot. Bonds5

About (Z)-3-(2,3-dimethylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

(Z)-3-(2,3-dimethylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 18558454) has the molecular formula C22H21N3S and a molecular weight of 359.50 g/mol. Its IUPAC name is (Z)-3-(2,3-dimethylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2,3-dimethylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID18558454
Molecular FormulaC22H21N3S
Molecular Weight359.50 g/mol
Exact Mass359.15
IUPAC Name(Z)-3-(2,3-dimethylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCCc1ccc(-c2csc(/C(C#N)=C\Nc3cccc(C)c3C)n2)cc1
InChIInChI=1S/C22H21N3S/c1-4-17-8-10-18(11-9-17)21-14-26-22(25-21)19(12-23)13-24-20-7-5-6-15(2)16(20)3/h5-11,13-14,24H,4H2,1-3H3/b19-13-
InChIKeyHYVFZVGMOBYRED-UYRXBGFRSA-N
XLogP5.97
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.50
LogP ≤ 55.97
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

3-(2,3-dimethylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3760318
2-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide
CID 4257389
(E)-3-(2-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6091876
3-(4-ethylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3849433
3-(4-butylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 23761158
3-(2-ethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3823570
(Z)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
CID 18558422
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile
CID 2253140
2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile
CID 3832535
(E)-3-(5-fluoro-2-methylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6000417
3-(4-butylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 23964128
3-(2,4-dimethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3716941

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,3-dimethylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(2,3-dimethylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 18558454) is (Z)-3-(2,3-dimethylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2,3-dimethylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2,3-dimethylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is CCc1ccc(-c2csc(/C(C#N)=C\Nc3cccc(C)c3C)n2)cc1.
What is the InChIKey of (Z)-3-(2,3-dimethylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is HYVFZVGMOBYRED-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H21N3S/c1-4-17-8-10-18(11-9-17)21-14-26-22(25-21)19(12-23)13-24-20-7-5-6-15(2)16(20)3/h5-11,13-14,24H,4H2,1-3H3/b19-13-.
What are the key properties of (Z)-3-(2,3-dimethylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(Z)-3-(2,3-dimethylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 359.50 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2,3-dimethylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 18558454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).