(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile

C22H19ClN2OS — CID 110532801

IUPAC(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile
SMILESCC(C)COc1ccc(/C=C(/C#N)c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C22H19ClN2OS/c1-15(2)13-26-20-9-3-16(4-10-20)11-18(12-24)22-25-21(14-27-22)17-5-7-19(23)8-6-17/h3-11,14-15H,13H2,1-2H3/b18-11-
InChIKeyHZOJNLYWHRIMRS-WQRHYEAKSA-N
MW394.93 g/mol
LogP6.56
Rot. Bonds6

About (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile

(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile (PubChem CID 110532801) has the molecular formula C22H19ClN2OS and a molecular weight of 394.93 g/mol. Its IUPAC name is (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile
PubChem CID110532801
Molecular FormulaC22H19ClN2OS
Molecular Weight394.93 g/mol
Exact Mass394.09
IUPAC Name(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile
SMILESCC(C)COc1ccc(/C=C(/C#N)c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C22H19ClN2OS/c1-15(2)13-26-20-9-3-16(4-10-20)11-18(12-24)22-25-21(14-27-22)17-5-7-19(23)8-6-17/h3-11,14-15H,13H2,1-2H3/b18-11-
InChIKeyHZOJNLYWHRIMRS-WQRHYEAKSA-N
XLogP6.56
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.93
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18809307
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-iodophenyl)prop-2-enenitrile
CID 2840464
(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile
CID 7285142
3-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 630432
(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-(4-ethylphenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4192363
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-chloro-4-propoxyphenyl)prop-2-enenitrile
CID 110531530
3-(4-phenylmethoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2848969
(Z)-3-(4-methoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7308518
3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 4288930
4-[2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
CID 25216138

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile (CID 110532801) is (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile is CC(C)COc1ccc(/C=C(/C#N)c2nc(-c3ccc(Cl)cc3)cs2)cc1.
What is the InChIKey of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile?
The InChIKey is HZOJNLYWHRIMRS-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H19ClN2OS/c1-15(2)13-26-20-9-3-16(4-10-20)11-18(12-24)22-25-21(14-27-22)17-5-7-19(23)8-6-17/h3-11,14-15H,13H2,1-2H3/b18-11-.
What are the key properties of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile?
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile has a molecular weight of 394.93 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 110532801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).