(E)-3-(4-ethoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenylprop-2-enamide

C28H24N4O3S — CID 108752624

IUPAC(E)-3-(4-ethoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenylprop-2-enamide
SMILESCCOc1ccc(/C=C(/C(=O)Nc2nc3scc(-c4ccccc4OC)n3n2)c2ccccc2)cc1
InChIInChI=1S/C28H24N4O3S/c1-3-35-21-15-13-19(14-16-21)17-23(20-9-5-4-6-10-20)26(33)29-27-30-28-32(31-27)24(18-36-28)22-11-7-8-12-25(22)34-2/h4-18H,3H2,1-2H3,(H,29,31,33)/b23-17+
InChIKeyVRVSJQGWKFFCGR-HAVVHWLPSA-N
MW496.59 g/mol
LogP6.04
Rot. Bonds8

About (E)-3-(4-ethoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenylprop-2-enamide

(E)-3-(4-ethoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenylprop-2-enamide (PubChem CID 108752624) has the molecular formula C28H24N4O3S and a molecular weight of 496.59 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-ethoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenylprop-2-enamide
PubChem CID108752624
Molecular FormulaC28H24N4O3S
Molecular Weight496.59 g/mol
Exact Mass496.16
IUPAC Name(E)-3-(4-ethoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenylprop-2-enamide
SMILESCCOc1ccc(/C=C(/C(=O)Nc2nc3scc(-c4ccccc4OC)n3n2)c2ccccc2)cc1
InChIInChI=1S/C28H24N4O3S/c1-3-35-21-15-13-19(14-16-21)17-23(20-9-5-4-6-10-20)26(33)29-27-30-28-32(31-27)24(18-36-28)22-11-7-8-12-25(22)34-2/h4-18H,3H2,1-2H3,(H,29,31,33)/b23-17+
InChIKeyVRVSJQGWKFFCGR-HAVVHWLPSA-N
XLogP6.04
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenylprop-2-enamide
CID 108752888
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide
CID 108752625
N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1316446
N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(2-prop-2-enoxyphenoxy)acetamide
CID 108752647
4-bromo-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108728841
N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalene-1-carboxamide
CID 108752665
4-methoxy-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzenesulfonamide
CID 108780737
N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(3-methylphenoxy)acetamide
CID 108728816
N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-5-methylfuran-2-carboxamide
CID 108728826
N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(3-propan-2-ylphenoxy)acetamide
CID 108728781
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)prop-2-enamide
CID 108751849
ethyl 4-[[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-phenylpyrimidine-5-carboxylate
CID 108772518

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenylprop-2-enamide?
The IUPAC name of (E)-3-(4-ethoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenylprop-2-enamide (CID 108752624) is (E)-3-(4-ethoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-ethoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenylprop-2-enamide?
The canonical SMILES for (E)-3-(4-ethoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenylprop-2-enamide is CCOc1ccc(/C=C(/C(=O)Nc2nc3scc(-c4ccccc4OC)n3n2)c2ccccc2)cc1.
What is the InChIKey of (E)-3-(4-ethoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenylprop-2-enamide?
The InChIKey is VRVSJQGWKFFCGR-HAVVHWLPSA-N. The full InChI is InChI=1S/C28H24N4O3S/c1-3-35-21-15-13-19(14-16-21)17-23(20-9-5-4-6-10-20)26(33)29-27-30-28-32(31-27)24(18-36-28)22-11-7-8-12-25(22)34-2/h4-18H,3H2,1-2H3,(H,29,31,33)/b23-17+.
What are the key properties of (E)-3-(4-ethoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenylprop-2-enamide?
(E)-3-(4-ethoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenylprop-2-enamide has a molecular weight of 496.59 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenylprop-2-enamide is sourced from PubChem (CID 108752624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).