(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-ethoxyphenyl)-2-phenylprop-2-enamide

C28H26N2O2S — CID 108760549

IUPAC(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-ethoxyphenyl)-2-phenylprop-2-enamide
SMILESCCOc1ccc(/C=C(/C(=O)NCc2csc(Cc3ccccc3)n2)c2ccccc2)cc1
InChIInChI=1S/C28H26N2O2S/c1-2-32-25-15-13-22(14-16-25)17-26(23-11-7-4-8-12-23)28(31)29-19-24-20-33-27(30-24)18-21-9-5-3-6-10-21/h3-17,20H,2,18-19H2,1H3,(H,29,31)/b26-17+
InChIKeyHOFRVPUBPRXIKA-YZSQISJMSA-N
MW454.60 g/mol
LogP5.99
Rot. Bonds9

About (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-ethoxyphenyl)-2-phenylprop-2-enamide

(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-ethoxyphenyl)-2-phenylprop-2-enamide (PubChem CID 108760549) has the molecular formula C28H26N2O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-ethoxyphenyl)-2-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-ethoxyphenyl)-2-phenylprop-2-enamide
PubChem CID108760549
Molecular FormulaC28H26N2O2S
Molecular Weight454.60 g/mol
Exact Mass454.17
IUPAC Name(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-ethoxyphenyl)-2-phenylprop-2-enamide
SMILESCCOc1ccc(/C=C(/C(=O)NCc2csc(Cc3ccccc3)n2)c2ccccc2)cc1
InChIInChI=1S/C28H26N2O2S/c1-2-32-25-15-13-22(14-16-25)17-26(23-11-7-4-8-12-23)28(31)29-19-24-20-33-27(30-24)18-21-9-5-3-6-10-21/h3-17,20H,2,18-19H2,1H3,(H,29,31)/b26-17+
InChIKeyHOFRVPUBPRXIKA-YZSQISJMSA-N
XLogP5.99
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-3-(4-ethoxyphenyl)-2-phenyl-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 108771112
(E)-3-(4-ethoxyphenyl)-2-phenyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 108770790
(E)-3-(4-ethoxyphenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-2-phenylprop-2-enamide
CID 108760393
N'-[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]-4-ethoxybenzohydrazide
CID 38710487
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-hexoxybenzamide
CID 108760512
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-phenoxyacetamide
CID 108737586
(E)-N-[(2-ethoxyphenyl)methyl]-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 28576235
N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1316446
(Z)-2,3-diphenyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 108770782
(Z)-3-(4-methoxyphenyl)-2-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 749217
(Z)-3-(4-methoxyphenyl)-2-phenyl-N-(2-phenylethyl)prop-2-enamide
CID 2290505
(E)-3-(4-ethoxyphenyl)-N-(2-indol-1-ylethyl)-2-phenylprop-2-enamide
CID 108750545

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-ethoxyphenyl)-2-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-ethoxyphenyl)-2-phenylprop-2-enamide (CID 108760549) is (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-ethoxyphenyl)-2-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-ethoxyphenyl)-2-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-ethoxyphenyl)-2-phenylprop-2-enamide is CCOc1ccc(/C=C(/C(=O)NCc2csc(Cc3ccccc3)n2)c2ccccc2)cc1.
What is the InChIKey of (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-ethoxyphenyl)-2-phenylprop-2-enamide?
The InChIKey is HOFRVPUBPRXIKA-YZSQISJMSA-N. The full InChI is InChI=1S/C28H26N2O2S/c1-2-32-25-15-13-22(14-16-25)17-26(23-11-7-4-8-12-23)28(31)29-19-24-20-33-27(30-24)18-21-9-5-3-6-10-21/h3-17,20H,2,18-19H2,1H3,(H,29,31)/b26-17+.
What are the key properties of (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-ethoxyphenyl)-2-phenylprop-2-enamide?
(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-ethoxyphenyl)-2-phenylprop-2-enamide has a molecular weight of 454.60 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-ethoxyphenyl)-2-phenylprop-2-enamide is sourced from PubChem (CID 108760549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).