(5E)-5-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C21H17N3O2S — CID 2143171

IUPAC(5E)-5-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1ccccc1/C=C/C=c1/sc2nc(-c3cccc(C)c3)nn2c1=O
InChIInChI=1S/C21H17N3O2S/c1-14-7-5-10-16(13-14)19-22-21-24(23-19)20(25)18(27-21)12-6-9-15-8-3-4-11-17(15)26-2/h3-13H,1-2H3/b9-6+,18-12+
InChIKeyROTZRHWZHSEBHA-PXYULHTISA-N
MW375.45 g/mol
LogP3.35
Rot. Bonds4

About (5E)-5-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5E)-5-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 2143171) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is (5E)-5-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5E)-5-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID2143171
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name(5E)-5-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1ccccc1/C=C/C=c1/sc2nc(-c3cccc(C)c3)nn2c1=O
InChIInChI=1S/C21H17N3O2S/c1-14-7-5-10-16(13-14)19-22-21-24(23-19)20(25)18(27-21)12-6-9-15-8-3-4-11-17(15)26-2/h3-13H,1-2H3/b9-6+,18-12+
InChIKeyROTZRHWZHSEBHA-PXYULHTISA-N
XLogP3.35
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5E)-5-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 2143171) is (5E)-5-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5E)-5-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5E)-5-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is COc1ccccc1/C=C/C=c1/sc2nc(-c3cccc(C)c3)nn2c1=O.
What is the InChIKey of (5E)-5-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is ROTZRHWZHSEBHA-PXYULHTISA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-14-7-5-10-16(13-14)19-22-21-24(23-19)20(25)18(27-21)12-6-9-15-8-3-4-11-17(15)26-2/h3-13H,1-2H3/b9-6+,18-12+.
What are the key properties of (5E)-5-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5E)-5-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 375.45 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 2143171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).