2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile

C18H14N2OS2 — CID 3120788

IUPAC2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
SMILESCCOc1ccc(-c2csc(C(C#N)=Cc3cccs3)n2)cc1
InChIInChI=1S/C18H14N2OS2/c1-2-21-15-7-5-13(6-8-15)17-12-23-18(20-17)14(11-19)10-16-4-3-9-22-16/h3-10,12H,2H2,1H3
InChIKeyWHFJLLXBYMYMBZ-UHFFFAOYSA-N
MW338.46 g/mol
LogP5.33
Rot. Bonds5

About 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile

2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile (PubChem CID 3120788) has the molecular formula C18H14N2OS2 and a molecular weight of 338.46 g/mol. Its IUPAC name is 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
PubChem CID3120788
Molecular FormulaC18H14N2OS2
Molecular Weight338.46 g/mol
Exact Mass338.05
IUPAC Name2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
SMILESCCOc1ccc(-c2csc(C(C#N)=Cc3cccs3)n2)cc1
InChIInChI=1S/C18H14N2OS2/c1-2-21-15-7-5-13(6-8-15)17-12-23-18(20-17)14(11-19)10-16-4-3-9-22-16/h3-10,12H,2H2,1H3
InChIKeyWHFJLLXBYMYMBZ-UHFFFAOYSA-N
XLogP5.33
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.46
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
CID 2753834
3-(2-ethoxyphenyl)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2840304
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-iodophenyl)prop-2-enenitrile
CID 2840464
(Z)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enenitrile
CID 18558306
2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
CID 4102710
4-bromo-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile
CID 3689674
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-fluoroanilino)prop-2-enenitrile
CID 3737183
3-(1,3-benzodioxol-5-yl)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3301798
(Z)-3-(4-bromoanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 27559043
(E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrofuran-2-yl)prop-2-enenitrile
CID 6062957
(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 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile (CID 3120788) is 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile is CCOc1ccc(-c2csc(C(C#N)=Cc3cccs3)n2)cc1.
What is the InChIKey of 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile?
The InChIKey is WHFJLLXBYMYMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2OS2/c1-2-21-15-7-5-13(6-8-15)17-12-23-18(20-17)14(11-19)10-16-4-3-9-22-16/h3-10,12H,2H2,1H3.
What are the key properties of 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile?
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile has a molecular weight of 338.46 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 3120788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).