(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile

C22H20N2OS — CID 135721710

IUPAC(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile
SMILESCCCCc1ccc(-c2csc(/C(C#N)=C\c3ccc(O)cc3)n2)cc1
InChIInChI=1S/C22H20N2OS/c1-2-3-4-16-5-9-18(10-6-16)21-15-26-22(24-21)19(14-23)13-17-7-11-20(25)12-8-17/h5-13,15,25H,2-4H2,1H3/b19-13-
InChIKeyLPLCTZPLKRGWAT-UYRXBGFRSA-N
MW360.48 g/mol
LogP5.92
Rot. Bonds6

About (Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile

(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile (PubChem CID 135721710) has the molecular formula C22H20N2OS and a molecular weight of 360.48 g/mol. Its IUPAC name is (Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile
PubChem CID135721710
Molecular FormulaC22H20N2OS
Molecular Weight360.48 g/mol
Exact Mass360.13
IUPAC Name(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile
SMILESCCCCc1ccc(-c2csc(/C(C#N)=C\c3ccc(O)cc3)n2)cc1
InChIInChI=1S/C22H20N2OS/c1-2-3-4-16-5-9-18(10-6-16)21-15-26-22(24-21)19(14-23)13-17-7-11-20(25)12-8-17/h5-13,15,25H,2-4H2,1H3/b19-13-
InChIKeyLPLCTZPLKRGWAT-UYRXBGFRSA-N
XLogP5.92
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.48
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile
CID 7285142
2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile
CID 2833718
(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(2-iodophenyl)prop-2-enenitrile
CID 92972046
3-(4-ethylphenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4192363
3-(4-butylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 23761158
3-(4-butylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 23964128
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-iodophenyl)prop-2-enenitrile
CID 2840464
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enenitrile
CID 2840675
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
3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2837945
3-[4-(dimethylamino)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2839828

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile (CID 135721710) is (Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile is CCCCc1ccc(-c2csc(/C(C#N)=C\c3ccc(O)cc3)n2)cc1.
What is the InChIKey of (Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile?
The InChIKey is LPLCTZPLKRGWAT-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H20N2OS/c1-2-3-4-16-5-9-18(10-6-16)21-15-26-22(24-21)19(14-23)13-17-7-11-20(25)12-8-17/h5-13,15,25H,2-4H2,1H3/b19-13-.
What are the key properties of (Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile?
(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile has a molecular weight of 360.48 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 135721710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).