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

C20H14Cl2N2O2S — CID 3123539

IUPAC2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1OC
InChIInChI=1S/C20H14Cl2N2O2S/c1-25-18-6-3-12(8-19(18)26-2)7-13(10-23)20-24-17(11-27-20)15-5-4-14(21)9-16(15)22/h3-9,11H,1-2H3
InChIKeyRZVMQKJGZIXPRW-UHFFFAOYSA-N
MW417.32 g/mol
LogP6.20
Rot. Bonds5

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

2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 3123539) has the molecular formula C20H14Cl2N2O2S and a molecular weight of 417.32 g/mol. Its IUPAC name is 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
PubChem CID3123539
Molecular FormulaC20H14Cl2N2O2S
Molecular Weight417.32 g/mol
Exact Mass416.02
IUPAC Name2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1OC
InChIInChI=1S/C20H14Cl2N2O2S/c1-25-18-6-3-12(8-19(18)26-2)7-13(10-23)20-24-17(11-27-20)15-5-4-14(21)9-16(15)22/h3-9,11H,1-2H3
InChIKeyRZVMQKJGZIXPRW-UHFFFAOYSA-N
XLogP6.20
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.32
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-2-cyano-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate
CID 6065066
(Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 20851239
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enenitrile
CID 110531810
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 6062144
(Z)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 135437586
(E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 135651694
(Z)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile
CID 98102638
[4-[2-cyano-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)ethenyl]-2-methoxyphenyl] acetate
CID 3772890
(Z)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 7121393
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)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-chloro-4-propoxyphenyl)prop-2-enenitrile
CID 110531530

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile (CID 3123539) is 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile is COc1ccc(C=C(C#N)c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1OC.
What is the InChIKey of 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is RZVMQKJGZIXPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2O2S/c1-25-18-6-3-12(8-19(18)26-2)7-13(10-23)20-24-17(11-27-20)15-5-4-14(21)9-16(15)22/h3-9,11H,1-2H3.
What are the key properties of 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile?
2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 417.32 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 3123539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).