(E)-3-(4-tert-butylphenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C22H19ClN2S — CID 18809307

IUPAC(E)-3-(4-tert-butylphenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCC(C)(C)c1ccc(/C=C(\C#N)c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C22H19ClN2S/c1-22(2,3)18-8-4-15(5-9-18)12-17(13-24)21-25-20(14-26-21)16-6-10-19(23)11-7-16/h4-12,14H,1-3H3/b17-12+
InChIKeyMLTBZSRHZGESQY-SFQUDFHCSA-N
MW378.93 g/mol
LogP6.83
Rot. Bonds3

About (E)-3-(4-tert-butylphenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

(E)-3-(4-tert-butylphenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 18809307) has the molecular formula C22H19ClN2S and a molecular weight of 378.93 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID18809307
Molecular FormulaC22H19ClN2S
Molecular Weight378.93 g/mol
Exact Mass378.10
IUPAC Name(E)-3-(4-tert-butylphenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCC(C)(C)c1ccc(/C=C(\C#N)c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C22H19ClN2S/c1-22(2,3)18-8-4-15(5-9-18)12-17(13-24)21-25-20(14-26-21)16-6-10-19(23)11-7-16/h4-12,14H,1-3H3/b17-12+
InChIKeyMLTBZSRHZGESQY-SFQUDFHCSA-N
XLogP6.83
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.93
LogP ≤ 56.83
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

(E)-3-(4-tert-butylphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 18864215
(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile
CID 7285142
4-[2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
CID 25216138
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 110532801
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 6062144
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile
CID 2856247
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile
CID 6249042
3-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 630432
(Z)-3-(2-chlorophenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7065422
(Z)-3-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5286444
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enenitrile
CID 2840675
3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2837945

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 18809307) is (E)-3-(4-tert-butylphenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is CC(C)(C)c1ccc(/C=C(\C#N)c2nc(-c3ccc(Cl)cc3)cs2)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is MLTBZSRHZGESQY-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H19ClN2S/c1-22(2,3)18-8-4-15(5-9-18)12-17(13-24)21-25-20(14-26-21)16-6-10-19(23)11-7-16/h4-12,14H,1-3H3/b17-12+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(E)-3-(4-tert-butylphenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 378.93 g/mol, XLogP of 6.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 18809307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).