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

C19H10Cl2F3N3S — CID 3642538

IUPAC2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
SMILESN#CC(=CNc1cccc(C(F)(F)F)c1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C19H10Cl2F3N3S/c20-15-5-4-11(6-16(15)21)17-10-28-18(27-17)12(8-25)9-26-14-3-1-2-13(7-14)19(22,23)24/h1-7,9-10,26H
InChIKeyZHUOEJLZZDGZBE-UHFFFAOYSA-N
MW440.28 g/mol
LogP7.11
Rot. Bonds4

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

2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile (PubChem CID 3642538) has the molecular formula C19H10Cl2F3N3S and a molecular weight of 440.28 g/mol. Its IUPAC name is 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
PubChem CID3642538
Molecular FormulaC19H10Cl2F3N3S
Molecular Weight440.28 g/mol
Exact Mass438.99
IUPAC Name2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
SMILESN#CC(=CNc1cccc(C(F)(F)F)c1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C19H10Cl2F3N3S/c20-15-5-4-11(6-16(15)21)17-10-28-18(27-17)12(8-25)9-26-14-3-1-2-13(7-14)19(22,23)24/h1-7,9-10,26H
InChIKeyZHUOEJLZZDGZBE-UHFFFAOYSA-N
XLogP7.11
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.28
LogP ≤ 57.11
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-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 2870698
(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 51045223
(E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(quinolin-6-ylamino)prop-2-enenitrile
CID 6080150
N-[4-[[(E)-2-cyano-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
CID 1352481
2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile
CID 3832535
(E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2253270
3-(3-chloroanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4670691
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 4647880
2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile
CID 2840632
3-(3-fluoroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1223317
3-(3-chloroanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4099636
3-(3-chloro-4-methylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3276582

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile?
The IUPAC name of 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile (CID 3642538) is 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile.
What is the SMILES notation for 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile?
The canonical SMILES for 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile is N#CC(=CNc1cccc(C(F)(F)F)c1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1.
What is the InChIKey of 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile?
The InChIKey is ZHUOEJLZZDGZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl2F3N3S/c20-15-5-4-11(6-16(15)21)17-10-28-18(27-17)12(8-25)9-26-14-3-1-2-13(7-14)19(22,23)24/h1-7,9-10,26H.
What are the key properties of 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile?
2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile has a molecular weight of 440.28 g/mol, XLogP of 7.11, 4 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-[3-(trifluoromethyl)anilino]prop-2-enenitrile is sourced from PubChem (CID 3642538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).