(Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluoroanilino)prop-2-enenitrile

C20H16FN3O2S — CID 2870806

IUPAC(Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluoroanilino)prop-2-enenitrile
SMILESCOc1ccc(-c2csc(/C(C#N)=C\Nc3ccc(F)cc3)n2)cc1OC
InChIInChI=1S/C20H16FN3O2S/c1-25-18-8-3-13(9-19(18)26-2)17-12-27-20(24-17)14(10-22)11-23-16-6-4-15(21)5-7-16/h3-9,11-12,23H,1-2H3/b14-11-
InChIKeyFGQJOWJLSKYWMY-KAMYIIQDSA-N
MW381.43 g/mol
LogP4.94
Rot. Bonds6

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

(Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluoroanilino)prop-2-enenitrile (PubChem CID 2870806) has the molecular formula C20H16FN3O2S and a molecular weight of 381.43 g/mol. Its IUPAC name is (Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluoroanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluoroanilino)prop-2-enenitrile
PubChem CID2870806
Molecular FormulaC20H16FN3O2S
Molecular Weight381.43 g/mol
Exact Mass381.09
IUPAC Name(Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluoroanilino)prop-2-enenitrile
SMILESCOc1ccc(-c2csc(/C(C#N)=C\Nc3ccc(F)cc3)n2)cc1OC
InChIInChI=1S/C20H16FN3O2S/c1-25-18-8-3-13(9-19(18)26-2)17-12-27-20(24-17)14(10-22)11-23-16-6-4-15(21)5-7-16/h3-9,11-12,23H,1-2H3/b14-11-
InChIKeyFGQJOWJLSKYWMY-KAMYIIQDSA-N
XLogP4.94
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluoroanilino)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluoroanilino)prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluoroanilino)prop-2-enenitrile (CID 2870806) is (Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluoroanilino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluoroanilino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluoroanilino)prop-2-enenitrile is COc1ccc(-c2csc(/C(C#N)=C\Nc3ccc(F)cc3)n2)cc1OC.
What is the InChIKey of (Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluoroanilino)prop-2-enenitrile?
The InChIKey is FGQJOWJLSKYWMY-KAMYIIQDSA-N. The full InChI is InChI=1S/C20H16FN3O2S/c1-25-18-8-3-13(9-19(18)26-2)17-12-27-20(24-17)14(10-22)11-23-16-6-4-15(21)5-7-16/h3-9,11-12,23H,1-2H3/b14-11-.
What are the key properties of (Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluoroanilino)prop-2-enenitrile?
(Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluoroanilino)prop-2-enenitrile has a molecular weight of 381.43 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluoroanilino)prop-2-enenitrile is sourced from PubChem (CID 2870806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).