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

C22H20N4O2S — CID 108752111

IUPAC(E)-N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nc3scc(-c4ccc(C)cc4C)n3n2)cc1
InChIInChI=1S/C22H20N4O2S/c1-14-4-10-18(15(2)12-14)19-13-29-22-24-21(25-26(19)22)23-20(27)11-7-16-5-8-17(28-3)9-6-16/h4-13H,1-3H3,(H,23,25,27)/b11-7+
InChIKeyLOWNNXUKZOXHRL-YRNVUSSQSA-N
MW404.50 g/mol
LogP4.74
Rot. Bonds5

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

(E)-N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 108752111) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is (E)-N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID108752111
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name(E)-N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nc3scc(-c4ccc(C)cc4C)n3n2)cc1
InChIInChI=1S/C22H20N4O2S/c1-14-4-10-18(15(2)12-14)19-13-29-22-24-21(25-26(19)22)23-20(27)11-7-16-5-8-17(28-3)9-6-16/h4-13H,1-3H3,(H,23,25,27)/b11-7+
InChIKeyLOWNNXUKZOXHRL-YRNVUSSQSA-N
XLogP4.74
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-methoxyacetamide
CID 108728228
(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
3-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,1-diethylurea
CID 108728180
(E)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 108751970
N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide
CID 108728181
methyl 4-[(E)-3-[[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate
CID 108742347
2-chloroethyl N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate
CID 108728178
(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)-N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 108764870
N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108728212
N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 108780619

Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide (CID 108752111) is (E)-N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2nc3scc(-c4ccc(C)cc4C)n3n2)cc1.
What is the InChIKey of (E)-N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is LOWNNXUKZOXHRL-YRNVUSSQSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-14-4-10-18(15(2)12-14)19-13-29-22-24-21(25-26(19)22)23-20(27)11-7-16-5-8-17(28-3)9-6-16/h4-13H,1-3H3,(H,23,25,27)/b11-7+.
What are the key properties of (E)-N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 404.50 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108752111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).