(5Z)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C20H17N3O3S — CID 6533506

IUPAC(5Z)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1ccc(-c2nc3s/c(=C\c4cc(C)c(O)c(C)c4)c(=O)n3n2)cc1
InChIInChI=1S/C20H17N3O3S/c1-11-8-13(9-12(2)17(11)24)10-16-19(25)23-20(27-16)21-18(22-23)14-4-6-15(26-3)7-5-14/h4-10,24H,1-3H3/b16-10-
InChIKeyWKWRIECDGBTNHF-YBEGLDIGSA-N
MW379.44 g/mol
LogP2.70
Rot. Bonds3

About (5Z)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 6533506) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is (5Z)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID6533506
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name(5Z)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1ccc(-c2nc3s/c(=C\c4cc(C)c(O)c(C)c4)c(=O)n3n2)cc1
InChIInChI=1S/C20H17N3O3S/c1-11-8-13(9-12(2)17(11)24)10-16-19(25)23-20(27-16)21-18(22-23)14-4-6-15(26-3)7-5-14/h4-10,24H,1-3H3/b16-10-
InChIKeyWKWRIECDGBTNHF-YBEGLDIGSA-N
XLogP2.70
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 6533506) is (5Z)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is COc1ccc(-c2nc3s/c(=C\c4cc(C)c(O)c(C)c4)c(=O)n3n2)cc1.
What is the InChIKey of (5Z)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is WKWRIECDGBTNHF-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-11-8-13(9-12(2)17(11)24)10-16-19(25)23-20(27-16)21-18(22-23)14-4-6-15(26-3)7-5-14/h4-10,24H,1-3H3/b16-10-.
What are the key properties of (5Z)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 379.44 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 6533506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).