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

C20H15FN2OS — CID 7121301

IUPAC(Z)-3-(2-ethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCCOc1ccccc1/C=C(/C#N)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C20H15FN2OS/c1-2-24-19-6-4-3-5-15(19)11-16(12-22)20-23-18(13-25-20)14-7-9-17(21)10-8-14/h3-11,13H,2H2,1H3/b16-11-
InChIKeyRSAXPYOFNACAMJ-WJDWOHSUSA-N
MW350.42 g/mol
LogP5.41
Rot. Bonds5

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

(Z)-3-(2-ethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 7121301) has the molecular formula C20H15FN2OS and a molecular weight of 350.42 g/mol. Its IUPAC name is (Z)-3-(2-ethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2-ethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID7121301
Molecular FormulaC20H15FN2OS
Molecular Weight350.42 g/mol
Exact Mass350.09
IUPAC Name(Z)-3-(2-ethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCCOc1ccccc1/C=C(/C#N)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C20H15FN2OS/c1-2-24-19-6-4-3-5-15(19)11-16(12-22)20-23-18(13-25-20)14-7-9-17(21)10-8-14/h3-11,13H,2H2,1H3/b16-11-
InChIKeyRSAXPYOFNACAMJ-WJDWOHSUSA-N
XLogP5.41
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.42
LogP ≤ 55.41
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-ethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(2-ethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 7121301) is (Z)-3-(2-ethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2-ethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2-ethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is CCOc1ccccc1/C=C(/C#N)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of (Z)-3-(2-ethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is RSAXPYOFNACAMJ-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H15FN2OS/c1-2-24-19-6-4-3-5-15(19)11-16(12-22)20-23-18(13-25-20)14-7-9-17(21)10-8-14/h3-11,13H,2H2,1H3/b16-11-.
What are the key properties of (Z)-3-(2-ethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(Z)-3-(2-ethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 350.42 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-ethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 7121301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).