(Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

C20H16N2O2S — CID 20851239

IUPAC(Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2nc(-c3ccccc3)cs2)cc1OC
InChIInChI=1S/C20H16N2O2S/c1-23-18-9-8-14(11-19(18)24-2)10-16(12-21)20-22-17(13-25-20)15-6-4-3-5-7-15/h3-11,13H,1-2H3/b16-10-
InChIKeyKAENREIPFXFJAW-YBEGLDIGSA-N
MW348.43 g/mol
LogP4.89
Rot. Bonds5

About (Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

(Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 20851239) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is (Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID20851239
Molecular FormulaC20H16N2O2S
Molecular Weight348.43 g/mol
Exact Mass348.09
IUPAC Name(Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2nc(-c3ccccc3)cs2)cc1OC
InChIInChI=1S/C20H16N2O2S/c1-23-18-9-8-14(11-19(18)24-2)10-16(12-21)20-22-17(13-25-20)15-6-4-3-5-7-15/h3-11,13H,1-2H3/b16-10-
InChIKeyKAENREIPFXFJAW-YBEGLDIGSA-N
XLogP4.89
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.89
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

3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 4288930
3-(4-methoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3469944
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6172603
(E)-3-(3,4-dimethylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 52643567
(Z)-3-(4-methoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7308518
2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 4053706
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enenitrile
CID 2856278
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 3318126
(E)-3-(3-ethoxy-4-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18864221
3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2837945
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 6062144
2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 3443641

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 20851239) is (Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is COc1ccc(/C=C(/C#N)c2nc(-c3ccccc3)cs2)cc1OC.
What is the InChIKey of (Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is KAENREIPFXFJAW-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H16N2O2S/c1-23-18-9-8-14(11-19(18)24-2)10-16(12-21)20-22-17(13-25-20)15-6-4-3-5-7-15/h3-11,13H,1-2H3/b16-10-.
What are the key properties of (Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 348.43 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 20851239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).