(E)-3-(2,5-dimethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C20H15FN2O2S — CID 5291817

IUPAC(E)-3-(2,5-dimethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1ccc(OC)c(/C=C(\C#N)c2nc(-c3ccc(F)cc3)cs2)c1
InChIInChI=1S/C20H15FN2O2S/c1-24-17-7-8-19(25-2)14(10-17)9-15(11-22)20-23-18(12-26-20)13-3-5-16(21)6-4-13/h3-10,12H,1-2H3/b15-9+
InChIKeySSVWBWFUAAUVSF-OQLLNIDSSA-N
MW366.42 g/mol
LogP5.03
Rot. Bonds5

About (E)-3-(2,5-dimethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

(E)-3-(2,5-dimethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 5291817) has the molecular formula C20H15FN2O2S and a molecular weight of 366.42 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2,5-dimethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID5291817
Molecular FormulaC20H15FN2O2S
Molecular Weight366.42 g/mol
Exact Mass366.08
IUPAC Name(E)-3-(2,5-dimethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1ccc(OC)c(/C=C(\C#N)c2nc(-c3ccc(F)cc3)cs2)c1
InChIInChI=1S/C20H15FN2O2S/c1-24-17-7-8-19(25-2)14(10-17)9-15(11-22)20-23-18(12-26-20)13-3-5-16(21)6-4-13/h3-10,12H,1-2H3/b15-9+
InChIKeySSVWBWFUAAUVSF-OQLLNIDSSA-N
XLogP5.03
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.42
LogP ≤ 55.03
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 5291817) is (E)-3-(2,5-dimethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2,5-dimethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(2,5-dimethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is COc1ccc(OC)c(/C=C(\C#N)c2nc(-c3ccc(F)cc3)cs2)c1.
What is the InChIKey of (E)-3-(2,5-dimethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is SSVWBWFUAAUVSF-OQLLNIDSSA-N. The full InChI is InChI=1S/C20H15FN2O2S/c1-24-17-7-8-19(25-2)14(10-17)9-15(11-22)20-23-18(12-26-20)13-3-5-16(21)6-4-13/h3-10,12H,1-2H3/b15-9+.
What are the key properties of (E)-3-(2,5-dimethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(E)-3-(2,5-dimethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 366.42 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 5291817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).