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

C28H24N4O3S — CID 108752888

IUPAC(E)-3-(4-ethoxyphenyl)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenylprop-2-enamide
SMILESCCOc1ccc(/C=C(/C(=O)Nc2nc3scc(-c4ccc(OC)cc4)n3n2)c2ccccc2)cc1
InChIInChI=1S/C28H24N4O3S/c1-3-35-23-13-9-19(10-14-23)17-24(20-7-5-4-6-8-20)26(33)29-27-30-28-32(31-27)25(18-36-28)21-11-15-22(34-2)16-12-21/h4-18H,3H2,1-2H3,(H,29,31,33)/b24-17+
InChIKeyDZXICKWLVVEARW-JJIBRWJFSA-N
MW496.59 g/mol
LogP6.04
Rot. Bonds8

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

(E)-3-(4-ethoxyphenyl)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenylprop-2-enamide (PubChem CID 108752888) has the molecular formula C28H24N4O3S and a molecular weight of 496.59 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-N-[6-(4-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-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenylprop-2-enamide
PubChem CID108752888
Molecular FormulaC28H24N4O3S
Molecular Weight496.59 g/mol
Exact Mass496.16
IUPAC Name(E)-3-(4-ethoxyphenyl)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenylprop-2-enamide
SMILESCCOc1ccc(/C=C(/C(=O)Nc2nc3scc(-c4ccc(OC)cc4)n3n2)c2ccccc2)cc1
InChIInChI=1S/C28H24N4O3S/c1-3-35-23-13-9-19(10-14-23)17-24(20-7-5-4-6-8-20)26(33)29-27-30-28-32(31-27)25(18-36-28)21-11-15-22(34-2)16-12-21/h4-18H,3H2,1-2H3,(H,29,31,33)/b24-17+
InChIKeyDZXICKWLVVEARW-JJIBRWJFSA-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-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenylprop-2-enamide
CID 108752624
N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1316446
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenoxyacetamide
CID 108729017
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-phenoxypropanamide
CID 108729048
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-phenylbutanamide
CID 108729091
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
CID 108729059
1-ethyl-3-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]thiourea
CID 108780813
2-chloro-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108729063
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 108753035
(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
4-(4-chlorophenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide
CID 108752923
4-hexoxy-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide
CID 108751813

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)-N-[6-(4-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-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenylprop-2-enamide (CID 108752888) is (E)-3-(4-ethoxyphenyl)-N-[6-(4-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-(4-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-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenylprop-2-enamide is CCOc1ccc(/C=C(/C(=O)Nc2nc3scc(-c4ccc(OC)cc4)n3n2)c2ccccc2)cc1.
What is the InChIKey of (E)-3-(4-ethoxyphenyl)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenylprop-2-enamide?
The InChIKey is DZXICKWLVVEARW-JJIBRWJFSA-N. The full InChI is InChI=1S/C28H24N4O3S/c1-3-35-23-13-9-19(10-14-23)17-24(20-7-5-4-6-8-20)26(33)29-27-30-28-32(31-27)25(18-36-28)21-11-15-22(34-2)16-12-21/h4-18H,3H2,1-2H3,(H,29,31,33)/b24-17+.
What are the key properties of (E)-3-(4-ethoxyphenyl)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenylprop-2-enamide?
(E)-3-(4-ethoxyphenyl)-N-[6-(4-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-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenylprop-2-enamide is sourced from PubChem (CID 108752888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).