5-[(3,4-diethoxyphenyl)methylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C22H21N3O3S — CID 3338343

IUPAC5-[(3,4-diethoxyphenyl)methylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCOc1ccc(C=c2sc3nc(-c4cccc(C)c4)nn3c2=O)cc1OCC
InChIInChI=1S/C22H21N3O3S/c1-4-27-17-10-9-15(12-18(17)28-5-2)13-19-21(26)25-22(29-19)23-20(24-25)16-8-6-7-14(3)11-16/h6-13H,4-5H2,1-3H3
InChIKeyWECCLQWYXSIOTH-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.47
Rot. Bonds6

About 5-[(3,4-diethoxyphenyl)methylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

5-[(3,4-diethoxyphenyl)methylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 3338343) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 5-[(3,4-diethoxyphenyl)methylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name5-[(3,4-diethoxyphenyl)methylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID3338343
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name5-[(3,4-diethoxyphenyl)methylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCOc1ccc(C=c2sc3nc(-c4cccc(C)c4)nn3c2=O)cc1OCC
InChIInChI=1S/C22H21N3O3S/c1-4-27-17-10-9-15(12-18(17)28-5-2)13-19-21(26)25-22(29-19)23-20(24-25)16-8-6-7-14(3)11-16/h6-13H,4-5H2,1-3H3
InChIKeyWECCLQWYXSIOTH-UHFFFAOYSA-N
XLogP3.47
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5E)-2-(3,4-dimethoxyphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2143579
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2142593
5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1333328
(5Z)-2-(4-bromophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2060175
5-[(4-ethylphenyl)methylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4519692
5-[(3,4-diethoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4081855
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2041205
5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3747764
5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3762610
5-[(3-ethoxy-4-pentoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3807898
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2143836
5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5178244

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-diethoxyphenyl)methylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 5-[(3,4-diethoxyphenyl)methylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 3338343) is 5-[(3,4-diethoxyphenyl)methylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 5-[(3,4-diethoxyphenyl)methylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 5-[(3,4-diethoxyphenyl)methylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCOc1ccc(C=c2sc3nc(-c4cccc(C)c4)nn3c2=O)cc1OCC.
What is the InChIKey of 5-[(3,4-diethoxyphenyl)methylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is WECCLQWYXSIOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-4-27-17-10-9-15(12-18(17)28-5-2)13-19-21(26)25-22(29-19)23-20(24-25)16-8-6-7-14(3)11-16/h6-13H,4-5H2,1-3H3.
What are the key properties of 5-[(3,4-diethoxyphenyl)methylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
5-[(3,4-diethoxyphenyl)methylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 407.50 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-diethoxyphenyl)methylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 3338343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).