(Z)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enenitrile

C21H18N2OS — CID 18558306

IUPAC(Z)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enenitrile
SMILESCCOc1ccc(-c2csc(/C(C#N)=C\c3cccc(C)c3)n2)cc1
InChIInChI=1S/C21H18N2OS/c1-3-24-19-9-7-17(8-10-19)20-14-25-21(23-20)18(13-22)12-16-6-4-5-15(2)11-16/h4-12,14H,3H2,1-2H3/b18-12-
InChIKeyUBFHXCWDDMWRTJ-PDGQHHTCSA-N
MW346.46 g/mol
LogP5.58
Rot. Bonds5

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

(Z)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enenitrile (PubChem CID 18558306) has the molecular formula C21H18N2OS and a molecular weight of 346.46 g/mol. Its IUPAC name is (Z)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enenitrile
PubChem CID18558306
Molecular FormulaC21H18N2OS
Molecular Weight346.46 g/mol
Exact Mass346.11
IUPAC Name(Z)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enenitrile
SMILESCCOc1ccc(-c2csc(/C(C#N)=C\c3cccc(C)c3)n2)cc1
InChIInChI=1S/C21H18N2OS/c1-3-24-19-9-7-17(8-10-19)20-14-25-21(23-20)18(13-22)12-16-6-4-5-15(2)11-16/h4-12,14H,3H2,1-2H3/b18-12-
InChIKeyUBFHXCWDDMWRTJ-PDGQHHTCSA-N
XLogP5.58
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.46
LogP ≤ 55.58
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

2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-iodophenyl)prop-2-enenitrile
CID 2840464
3-(1,3-benzodioxol-5-yl)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3301798
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
CID 3120788
3-(2-ethoxyphenyl)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2840304
4-bromo-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile
CID 3689674
(Z)-3-(2,5-dimethylanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7365455
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
(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 5334014
(E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
CID 2253269
(E)-3-(3-chloroanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6284113

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enenitrile (CID 18558306) is (Z)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enenitrile is CCOc1ccc(-c2csc(/C(C#N)=C\c3cccc(C)c3)n2)cc1.
What is the InChIKey of (Z)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enenitrile?
The InChIKey is UBFHXCWDDMWRTJ-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H18N2OS/c1-3-24-19-9-7-17(8-10-19)20-14-25-21(23-20)18(13-22)12-16-6-4-5-15(2)11-16/h4-12,14H,3H2,1-2H3/b18-12-.
What are the key properties of (Z)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enenitrile?
(Z)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enenitrile has a molecular weight of 346.46 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 18558306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).