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

C22H20N2O4S — CID 5335420

IUPAC(E)-3-(2,5-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1ccc(OC)c(/C=C(\C#N)c2nc(-c3ccc(OC)c(OC)c3)cs2)c1
InChIInChI=1S/C22H20N2O4S/c1-25-17-6-8-19(26-2)15(10-17)9-16(12-23)22-24-18(13-29-22)14-5-7-20(27-3)21(11-14)28-4/h5-11,13H,1-4H3/b16-9+
InChIKeyIJTWOYFMKXMJBC-CXUHLZMHSA-N
MW408.48 g/mol
LogP4.91
Rot. Bonds7

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

(E)-3-(2,5-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 5335420) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2,5-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID5335420
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name(E)-3-(2,5-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1ccc(OC)c(/C=C(\C#N)c2nc(-c3ccc(OC)c(OC)c3)cs2)c1
InChIInChI=1S/C22H20N2O4S/c1-25-17-6-8-19(26-2)15(10-17)9-16(12-23)22-24-18(13-29-22)14-5-7-20(27-3)21(11-14)28-4/h5-11,13H,1-4H3/b16-9+
InChIKeyIJTWOYFMKXMJBC-CXUHLZMHSA-N
XLogP4.91
TPSA73.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enenitrile
CID 2856278
(Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 20994922
(Z)-3-(2,3-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7372474
(Z)-3-(2-methoxyphenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558310
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 4311640
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 3744351
(E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 135651694
3-(2,4-dimethoxyphenyl)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3533411
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110531656
3-(2,3-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4148338
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 4153985
(Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 20851239

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 5335420) is (E)-3-(2,5-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2,5-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(2,5-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is COc1ccc(OC)c(/C=C(\C#N)c2nc(-c3ccc(OC)c(OC)c3)cs2)c1.
What is the InChIKey of (E)-3-(2,5-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is IJTWOYFMKXMJBC-CXUHLZMHSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-25-17-6-8-19(26-2)15(10-17)9-16(12-23)22-24-18(13-29-22)14-5-7-20(27-3)21(11-14)28-4/h5-11,13H,1-4H3/b16-9+.
What are the key properties of (E)-3-(2,5-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(E)-3-(2,5-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 408.48 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 5335420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).