(Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile

C22H20N2O4S — CID 20994922

IUPAC(Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(-c2csc(/C(C#N)=C\c3cc(OC)c(OC)cc3OC)n2)cc1
InChIInChI=1S/C22H20N2O4S/c1-25-17-7-5-14(6-8-17)18-13-29-22(24-18)16(12-23)9-15-10-20(27-3)21(28-4)11-19(15)26-2/h5-11,13H,1-4H3/b16-9-
InChIKeyLWXHAIVKFBLQAZ-SXGWCWSVSA-N
MW408.48 g/mol
LogP4.91
Rot. Bonds7

About (Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile

(Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 20994922) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is (Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
PubChem CID20994922
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name(Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(-c2csc(/C(C#N)=C\c3cc(OC)c(OC)cc3OC)n2)cc1
InChIInChI=1S/C22H20N2O4S/c1-25-17-7-5-14(6-8-17)18-13-29-22(24-18)16(12-23)9-15-10-20(27-3)21(28-4)11-19(15)26-2/h5-11,13H,1-4H3/b16-9-
InChIKeyLWXHAIVKFBLQAZ-SXGWCWSVSA-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

(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110531656
(E)-3-(2,5-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5335420
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 4311640
3-(2,4-dimethoxyphenyl)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3533411
3-(2,3-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4148338
(Z)-3-(2-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558343
3-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 630432
(Z)-3-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5286444
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enenitrile
CID 2840675
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enenitrile
CID 2856278
(Z)-3-(2-methoxyphenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558310
(E)-3-(5-methoxyfuran-2-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6044745

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile (CID 20994922) is (Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile is COc1ccc(-c2csc(/C(C#N)=C\c3cc(OC)c(OC)cc3OC)n2)cc1.
What is the InChIKey of (Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is LWXHAIVKFBLQAZ-SXGWCWSVSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-25-17-7-5-14(6-8-17)18-13-29-22(24-18)16(12-23)9-15-10-20(27-3)21(28-4)11-19(15)26-2/h5-11,13H,1-4H3/b16-9-.
What are the key properties of (Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile?
(Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)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 (Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 20994922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).