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

C20H14Cl2N2S — CID 2840537

IUPAC3-(2,4-dichlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCc1ccc(-c2csc(C(C#N)=Cc3ccc(Cl)cc3Cl)n2)c(C)c1
InChIInChI=1S/C20H14Cl2N2S/c1-12-3-6-17(13(2)7-12)19-11-25-20(24-19)15(10-23)8-14-4-5-16(21)9-18(14)22/h3-9,11H,1-2H3
InChIKeyCVHLJHCNGPTXTI-UHFFFAOYSA-N
MW385.32 g/mol
LogP6.80
Rot. Bonds3

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

3-(2,4-dichlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 2840537) has the molecular formula C20H14Cl2N2S and a molecular weight of 385.32 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID2840537
Molecular FormulaC20H14Cl2N2S
Molecular Weight385.32 g/mol
Exact Mass384.03
IUPAC Name3-(2,4-dichlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCc1ccc(-c2csc(C(C#N)=Cc3ccc(Cl)cc3Cl)n2)c(C)c1
InChIInChI=1S/C20H14Cl2N2S/c1-12-3-6-17(13(2)7-12)19-11-25-20(24-19)15(10-23)8-14-4-5-16(21)9-18(14)22/h3-9,11H,1-2H3
InChIKeyCVHLJHCNGPTXTI-UHFFFAOYSA-N
XLogP6.80
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.32
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2-chlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7289830
2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile
CID 4105774
(Z)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 7121393
(E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enenitrile;hydrochloride
CID 18558668
2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enenitrile
CID 2856446
(Z)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enenitrile
CID 7372709
(Z)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 135437586
(Z)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 56687600
(E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylanilino)prop-2-enenitrile
CID 5418871
(Z)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylanilino)prop-2-enenitrile
CID 7366136
(E)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enenitrile
CID 5335424
3-(2-bromo-4-methylanilino)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3749262

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of 3-(2,4-dichlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 2840537) is 3-(2,4-dichlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for 3-(2,4-dichlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is Cc1ccc(-c2csc(C(C#N)=Cc3ccc(Cl)cc3Cl)n2)c(C)c1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is CVHLJHCNGPTXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2S/c1-12-3-6-17(13(2)7-12)19-11-25-20(24-19)15(10-23)8-14-4-5-16(21)9-18(14)22/h3-9,11H,1-2H3.
What are the key properties of 3-(2,4-dichlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
3-(2,4-dichlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 385.32 g/mol, XLogP of 6.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 2840537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).