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

C20H14Cl2N2S — CID 4647498

IUPAC3-(2,3-dichlorophenyl)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCCc1ccc(-c2csc(C(C#N)=Cc3cccc(Cl)c3Cl)n2)cc1
InChIInChI=1S/C20H14Cl2N2S/c1-2-13-6-8-14(9-7-13)18-12-25-20(24-18)16(11-23)10-15-4-3-5-17(21)19(15)22/h3-10,12H,2H2,1H3
InChIKeyANVDTJSQJOJXIY-UHFFFAOYSA-N
MW385.32 g/mol
LogP6.74
Rot. Bonds4

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

3-(2,3-dichlorophenyl)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 4647498) has the molecular formula C20H14Cl2N2S and a molecular weight of 385.32 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID4647498
Molecular FormulaC20H14Cl2N2S
Molecular Weight385.32 g/mol
Exact Mass384.03
IUPAC Name3-(2,3-dichlorophenyl)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCCc1ccc(-c2csc(C(C#N)=Cc3cccc(Cl)c3Cl)n2)cc1
InChIInChI=1S/C20H14Cl2N2S/c1-2-13-6-8-14(9-7-13)18-12-25-20(24-18)16(11-23)10-15-4-3-5-17(21)19(15)22/h3-10,12H,2H2,1H3
InChIKeyANVDTJSQJOJXIY-UHFFFAOYSA-N
XLogP6.74
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.32
LogP ≤ 56.74
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-(2,3-dichlorophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121360
(E)-3-(2,3-dichlorophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6021171
(Z)-3-(2-chlorophenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7065422
3-(4-ethylphenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4192363
3-(2,4-dimethoxyphenyl)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3533411
(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(2-iodophenyl)prop-2-enenitrile
CID 92972046
2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile
CID 3832535
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile
CID 3118456
3-(4-ethylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3849433
(Z)-3-(2-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121264
(Z)-3-(2,3-dimethylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558454
(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-naphthalen-1-ylprop-2-enenitrile
CID 5338042

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of 3-(2,3-dichlorophenyl)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 4647498) is 3-(2,3-dichlorophenyl)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for 3-(2,3-dichlorophenyl)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is CCc1ccc(-c2csc(C(C#N)=Cc3cccc(Cl)c3Cl)n2)cc1.
What is the InChIKey of 3-(2,3-dichlorophenyl)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is ANVDTJSQJOJXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2S/c1-2-13-6-8-14(9-7-13)18-12-25-20(24-18)16(11-23)10-15-4-3-5-17(21)19(15)22/h3-10,12H,2H2,1H3.
What are the key properties of 3-(2,3-dichlorophenyl)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
3-(2,3-dichlorophenyl)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 385.32 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 4647498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).