(E)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)prop-2-enamide

C22H20N4O3S — CID 108751849

IUPAC(E)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)Nc2nc3scc(-c4ccccc4)n3n2)cc1OC
InChIInChI=1S/C22H20N4O3S/c1-3-29-18-11-9-15(13-19(18)28-2)10-12-20(27)23-21-24-22-26(25-21)17(14-30-22)16-7-5-4-6-8-16/h4-14H,3H2,1-2H3,(H,23,25,27)/b12-10+
InChIKeySTXCTEJOBDVKJT-ZRDIBKRKSA-N
MW420.49 g/mol
LogP4.52
Rot. Bonds7

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

(E)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)prop-2-enamide (PubChem CID 108751849) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is (E)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)prop-2-enamide
PubChem CID108751849
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name(E)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)Nc2nc3scc(-c4ccccc4)n3n2)cc1OC
InChIInChI=1S/C22H20N4O3S/c1-3-29-18-11-9-15(13-19(18)28-2)10-12-20(27)23-21-24-22-26(25-21)17(14-30-22)16-7-5-4-6-8-16/h4-14H,3H2,1-2H3,(H,23,25,27)/b12-10+
InChIKeySTXCTEJOBDVKJT-ZRDIBKRKSA-N
XLogP4.52
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
(E)-3-(3-chlorophenyl)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide
CID 108752868
(E)-3-(4-fluorophenyl)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide
CID 108752879
(E)-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 108752388
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide
CID 108756821
(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-pyridin-4-ylprop-2-enamide
CID 39953622
(E)-3-(3,4-dichlorophenyl)-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide
CID 108752256
3,4-dimethoxy-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzenesulfonamide
CID 108780578
3-(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 732806
N-(2-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5073679
N-[2,5-diethoxy-4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 19185153

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)prop-2-enamide?
The IUPAC name of (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) is (E)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)prop-2-enamide is CCOc1ccc(/C=C/C(=O)Nc2nc3scc(-c4ccccc4)n3n2)cc1OC.
What is the InChIKey of (E)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)prop-2-enamide?
The InChIKey is STXCTEJOBDVKJT-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-3-29-18-11-9-15(13-19(18)28-2)10-12-20(27)23-21-24-22-26(25-21)17(14-30-22)16-7-5-4-6-8-16/h4-14H,3H2,1-2H3,(H,23,25,27)/b12-10+.
What are the key properties of (E)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)prop-2-enamide?
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)prop-2-enamide has a molecular weight of 420.49 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)prop-2-enamide is sourced from PubChem (CID 108751849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).