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

C22H21N3O5S — CID 2143579

IUPAC(5E)-2-(3,4-dimethoxyphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCOc1ccc(/C=c2/sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)cc1OC
InChIInChI=1S/C22H21N3O5S/c1-5-30-16-8-6-13(10-17(16)28-3)11-19-21(26)25-22(31-19)23-20(24-25)14-7-9-15(27-2)18(12-14)29-4/h6-12H,5H2,1-4H3/b19-11+
InChIKeyUXYXLAAOJCIWQN-YBFXNURJSA-N
MW439.49 g/mol
LogP2.79
Rot. Bonds7

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

(5E)-2-(3,4-dimethoxyphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 2143579) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is (5E)-2-(3,4-dimethoxyphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5E)-2-(3,4-dimethoxyphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID2143579
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name(5E)-2-(3,4-dimethoxyphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCOc1ccc(/C=c2/sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)cc1OC
InChIInChI=1S/C22H21N3O5S/c1-5-30-16-8-6-13(10-17(16)28-3)11-19-21(26)25-22(31-19)23-20(24-25)14-7-9-15(27-2)18(12-14)29-4/h6-12H,5H2,1-4H3/b19-11+
InChIKeyUXYXLAAOJCIWQN-YBFXNURJSA-N
XLogP2.79
TPSA84.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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
(5Z)-2-(4-bromophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2060175
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2142593
(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-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3258706
2-(3,4-dimethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3398599
5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3747764
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2041205
(5Z)-2-(2-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50852977
2-(4-butoxyphenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4089325
5-[(3,4-diethoxyphenyl)methylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3338343

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(3,4-dimethoxyphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (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) is (5E)-2-(3,4-dimethoxyphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5E)-2-(3,4-dimethoxyphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5E)-2-(3,4-dimethoxyphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCOc1ccc(/C=c2/sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)cc1OC.
What is the InChIKey of (5E)-2-(3,4-dimethoxyphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is UXYXLAAOJCIWQN-YBFXNURJSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-5-30-16-8-6-13(10-17(16)28-3)11-19-21(26)25-22(31-19)23-20(24-25)14-7-9-15(27-2)18(12-14)29-4/h6-12H,5H2,1-4H3/b19-11+.
What are the key properties of (5E)-2-(3,4-dimethoxyphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5E)-2-(3,4-dimethoxyphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 439.49 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(3,4-dimethoxyphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 2143579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).