(E)-3-(3,4-dimethoxyphenyl)-2-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide

C26H22N2O3S — CID 108769745

IUPAC(E)-3-(3,4-dimethoxyphenyl)-2-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESCOc1ccc(/C=C(/C(=O)Nc2nc(-c3ccccc3)cs2)c2ccccc2)cc1OC
InChIInChI=1S/C26H22N2O3S/c1-30-23-14-13-18(16-24(23)31-2)15-21(19-9-5-3-6-10-19)25(29)28-26-27-22(17-32-26)20-11-7-4-8-12-20/h3-17H,1-2H3,(H,27,28,29)/b21-15+
InChIKeyTVWFRJDHHNVCAB-RCCKNPSSSA-N
MW442.54 g/mol
LogP6.01
Rot. Bonds7

About (E)-3-(3,4-dimethoxyphenyl)-2-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-2-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 108769745) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-2-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-2-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
PubChem CID108769745
Molecular FormulaC26H22N2O3S
Molecular Weight442.54 g/mol
Exact Mass442.14
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-2-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESCOc1ccc(/C=C(/C(=O)Nc2nc(-c3ccccc3)cs2)c2ccccc2)cc1OC
InChIInChI=1S/C26H22N2O3S/c1-30-23-14-13-18(16-24(23)31-2)15-21(19-9-5-3-6-10-19)25(29)28-26-27-22(17-32-26)20-11-7-4-8-12-20/h3-17H,1-2H3,(H,27,28,29)/b21-15+
InChIKeyTVWFRJDHHNVCAB-RCCKNPSSSA-N
XLogP6.01
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-2,3-diphenylprop-2-enamide
CID 108756812
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2371445
(E)-3-(4-methoxyphenyl)-2-phenyl-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 108751458
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6151609
(E)-3-(3,4-dimethoxyphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenylprop-2-enamide
CID 108767831
(Z)-2-cyano-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 170912672
[2-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] benzoate
CID 42421360
(E)-2-cyano-3-(2-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 19175621
1-(3,4-dimethoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)methanimine
CID 35580173
6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)hexanamide
CID 6203653
3-(3,4-dimethoxyphenyl)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]propanamide
CID 19220711
3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 3552258

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-2-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-2-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (CID 108769745) is (E)-3-(3,4-dimethoxyphenyl)-2-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-2-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-2-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is COc1ccc(/C=C(/C(=O)Nc2nc(-c3ccccc3)cs2)c2ccccc2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-2-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is TVWFRJDHHNVCAB-RCCKNPSSSA-N. The full InChI is InChI=1S/C26H22N2O3S/c1-30-23-14-13-18(16-24(23)31-2)15-21(19-9-5-3-6-10-19)25(29)28-26-27-22(17-32-26)20-11-7-4-8-12-20/h3-17H,1-2H3,(H,27,28,29)/b21-15+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-2-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-2-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 442.54 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-2-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 108769745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).