2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile

C20H15Cl2N3S — CID 3832535

IUPAC2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile
SMILESCCc1ccc(NC=C(C#N)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIInChI=1S/C20H15Cl2N3S/c1-2-13-3-6-16(7-4-13)24-11-15(10-23)20-25-19(12-26-20)14-5-8-17(21)18(22)9-14/h3-9,11-12,24H,2H2,1H3
InChIKeyOGORAZUYOFPJAN-UHFFFAOYSA-N
MW400.33 g/mol
LogP6.66
Rot. Bonds5

About 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile

2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile (PubChem CID 3832535) has the molecular formula C20H15Cl2N3S and a molecular weight of 400.33 g/mol. Its IUPAC name is 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile
PubChem CID3832535
Molecular FormulaC20H15Cl2N3S
Molecular Weight400.33 g/mol
Exact Mass399.04
IUPAC Name2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile
SMILESCCc1ccc(NC=C(C#N)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIInChI=1S/C20H15Cl2N3S/c1-2-13-3-6-16(7-4-13)24-11-15(10-23)20-25-19(12-26-20)14-5-8-17(21)18(22)9-14/h3-9,11-12,24H,2H2,1H3
InChIKeyOGORAZUYOFPJAN-UHFFFAOYSA-N
XLogP6.66
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.33
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[[(E)-2-cyano-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
CID 1352481
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
(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile
CID 6242738
(E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(quinolin-6-ylamino)prop-2-enenitrile
CID 6080150
(Z)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
CID 18558422
(E)-3-(4-chloroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2253295
2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 3642538
3-(3-chloro-4-methylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3276582
(Z)-3-(2,3-dimethylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558454
3-(4-butylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 23964128
N-[4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
CID 4209311

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile?
The IUPAC name of 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile (CID 3832535) is 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile.
What is the SMILES notation for 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile?
The canonical SMILES for 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile is CCc1ccc(NC=C(C#N)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1.
What is the InChIKey of 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile?
The InChIKey is OGORAZUYOFPJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3S/c1-2-13-3-6-16(7-4-13)24-11-15(10-23)20-25-19(12-26-20)14-5-8-17(21)18(22)9-14/h3-9,11-12,24H,2H2,1H3.
What are the key properties of 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile?
2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile has a molecular weight of 400.33 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile is sourced from PubChem (CID 3832535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).