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

C21H17N3O2S — CID 6526682

IUPAC(5Z)-5-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1ccccc1/C=C/C=c1\sc2nc(-c3ccc(C)cc3)nn2c1=O
InChIInChI=1S/C21H17N3O2S/c1-14-10-12-16(13-11-14)19-22-21-24(23-19)20(25)18(27-21)9-5-7-15-6-3-4-8-17(15)26-2/h3-13H,1-2H3/b7-5+,18-9-
InChIKeyXILJSSWGVNKPER-NXLLQJLMSA-N
MW375.45 g/mol
LogP3.35
Rot. Bonds4

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

(5Z)-5-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 6526682) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is (5Z)-5-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-5-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID6526682
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name(5Z)-5-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1ccccc1/C=C/C=c1\sc2nc(-c3ccc(C)cc3)nn2c1=O
InChIInChI=1S/C21H17N3O2S/c1-14-10-12-16(13-11-14)19-22-21-24(23-19)20(25)18(27-21)9-5-7-15-6-3-4-8-17(15)26-2/h3-13H,1-2H3/b7-5+,18-9-
InChIKeyXILJSSWGVNKPER-NXLLQJLMSA-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 (5Z)-5-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-5-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 6526682) is (5Z)-5-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-5-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-5-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is COc1ccccc1/C=C/C=c1\sc2nc(-c3ccc(C)cc3)nn2c1=O.
What is the InChIKey of (5Z)-5-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is XILJSSWGVNKPER-NXLLQJLMSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-14-10-12-16(13-11-14)19-22-21-24(23-19)20(25)18(27-21)9-5-7-15-6-3-4-8-17(15)26-2/h3-13H,1-2H3/b7-5+,18-9-.
What are the key properties of (5Z)-5-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-5-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-(4-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 (5Z)-5-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 6526682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).