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

C22H21N3O4S — CID 2142593

IUPAC(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCOc1ccc(/C=c2/sc3nc(-c4ccc(OC)cc4)nn3c2=O)cc1OCC
InChIInChI=1S/C22H21N3O4S/c1-4-28-17-11-6-14(12-18(17)29-5-2)13-19-21(26)25-22(30-19)23-20(24-25)15-7-9-16(27-3)10-8-15/h6-13H,4-5H2,1-3H3/b19-13+
InChIKeyLBPRWGFSGUMRQX-CPNJWEJPSA-N
MW423.49 g/mol
LogP3.17
Rot. Bonds7

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

(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 2142593) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is (5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID2142593
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCOc1ccc(/C=c2/sc3nc(-c4ccc(OC)cc4)nn3c2=O)cc1OCC
InChIInChI=1S/C22H21N3O4S/c1-4-28-17-11-6-14(12-18(17)29-5-2)13-19-21(26)25-22(30-19)23-20(24-25)15-7-9-16(27-3)10-8-15/h6-13H,4-5H2,1-3H3/b19-13+
InChIKeyLBPRWGFSGUMRQX-CPNJWEJPSA-N
XLogP3.17
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1333328
[2-ethoxy-4-[(Z)-[2-(4-methoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
CID 1157543
(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
(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
5-[(3,4-diethoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4081855
(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-butoxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3258706
5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3762610
[4-[(Z)-[2-(4-ethoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2-methoxyphenyl] acetate
CID 2149537
(5Z)-2-(4-methoxyphenyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6086368
2-(4-butoxyphenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4089325

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 2142593) is (5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCOc1ccc(/C=c2/sc3nc(-c4ccc(OC)cc4)nn3c2=O)cc1OCC.
What is the InChIKey of (5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is LBPRWGFSGUMRQX-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-4-28-17-11-6-14(12-18(17)29-5-2)13-19-21(26)25-22(30-19)23-20(24-25)15-7-9-16(27-3)10-8-15/h6-13H,4-5H2,1-3H3/b19-13+.
What are the key properties of (5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 423.49 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 2142593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).