3-(3-methoxy-4-prop-2-enoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C23H20N2O2S — CID 3151884

IUPAC3-(3-methoxy-4-prop-2-enoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESC=CCOc1ccc(C=C(C#N)c2nc(-c3ccc(C)cc3)cs2)cc1OC
InChIInChI=1S/C23H20N2O2S/c1-4-11-27-21-10-7-17(13-22(21)26-3)12-19(14-24)23-25-20(15-28-23)18-8-5-16(2)6-9-18/h4-10,12-13,15H,1,11H2,2-3H3
InChIKeyAINPHGSBIXMRCE-UHFFFAOYSA-N
MW388.49 g/mol
LogP5.76
Rot. Bonds7

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

3-(3-methoxy-4-prop-2-enoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 3151884) has the molecular formula C23H20N2O2S and a molecular weight of 388.49 g/mol. Its IUPAC name is 3-(3-methoxy-4-prop-2-enoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-methoxy-4-prop-2-enoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID3151884
Molecular FormulaC23H20N2O2S
Molecular Weight388.49 g/mol
Exact Mass388.12
IUPAC Name3-(3-methoxy-4-prop-2-enoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESC=CCOc1ccc(C=C(C#N)c2nc(-c3ccc(C)cc3)cs2)cc1OC
InChIInChI=1S/C23H20N2O2S/c1-4-11-27-21-10-7-17(13-22(21)26-3)12-19(14-24)23-25-20(15-28-23)18-8-5-16(2)6-9-18/h4-10,12-13,15H,1,11H2,2-3H3
InChIKeyAINPHGSBIXMRCE-UHFFFAOYSA-N
XLogP5.76
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-4-prop-2-enoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of 3-(3-methoxy-4-prop-2-enoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 3151884) is 3-(3-methoxy-4-prop-2-enoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 3-(3-methoxy-4-prop-2-enoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for 3-(3-methoxy-4-prop-2-enoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is C=CCOc1ccc(C=C(C#N)c2nc(-c3ccc(C)cc3)cs2)cc1OC.
What is the InChIKey of 3-(3-methoxy-4-prop-2-enoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is AINPHGSBIXMRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S/c1-4-11-27-21-10-7-17(13-22(21)26-3)12-19(14-24)23-25-20(15-28-23)18-8-5-16(2)6-9-18/h4-10,12-13,15H,1,11H2,2-3H3.
What are the key properties of 3-(3-methoxy-4-prop-2-enoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
3-(3-methoxy-4-prop-2-enoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 388.49 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-prop-2-enoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3151884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).