(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile

C25H18N2O2S — CID 5334014

IUPAC(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(-c2csc(/C(C#N)=C/c3cccc(Oc4ccccc4)c3)n2)cc1
InChIInChI=1S/C25H18N2O2S/c1-28-21-12-10-19(11-13-21)24-17-30-25(27-24)20(16-26)14-18-6-5-9-23(15-18)29-22-7-3-2-4-8-22/h2-15,17H,1H3/b20-14+
InChIKeyNMVFDRIKSDZITP-XSFVSMFZSA-N
MW410.50 g/mol
LogP6.68
Rot. Bonds6

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

(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile (PubChem CID 5334014) has the molecular formula C25H18N2O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile
PubChem CID5334014
Molecular FormulaC25H18N2O2S
Molecular Weight410.50 g/mol
Exact Mass410.11
IUPAC Name(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(-c2csc(/C(C#N)=C/c3cccc(Oc4ccccc4)c3)n2)cc1
InChIInChI=1S/C25H18N2O2S/c1-28-21-12-10-19(11-13-21)24-17-30-25(27-24)20(16-26)14-18-6-5-9-23(15-18)29-22-7-3-2-4-8-22/h2-15,17H,1H3/b20-14+
InChIKeyNMVFDRIKSDZITP-XSFVSMFZSA-N
XLogP6.68
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.50
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)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

Related Compounds

(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyphenyl)prop-2-enenitrile
CID 92910873
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyphenyl)prop-2-enenitrile
CID 2843151
(Z)-3-(4-methoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7308518
3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 4288930
3-(3-chlorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4143661
3-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 630432
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enenitrile
CID 2840675
(Z)-3-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5286444
(2Z,4Z)-4-bromo-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile
CID 2345996
(Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 20851239
3-(3-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2855900
3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2837945

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile (CID 5334014) is (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile is COc1ccc(-c2csc(/C(C#N)=C/c3cccc(Oc4ccccc4)c3)n2)cc1.
What is the InChIKey of (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile?
The InChIKey is NMVFDRIKSDZITP-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H18N2O2S/c1-28-21-12-10-19(11-13-21)24-17-30-25(27-24)20(16-26)14-18-6-5-9-23(15-18)29-22-7-3-2-4-8-22/h2-15,17H,1H3/b20-14+.
What are the key properties of (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile?
(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile has a molecular weight of 410.50 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 5334014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).