6-[(4-ethoxyphenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one

C22H21N3O5S — CID 3653381

IUPAC6-[(4-ethoxyphenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
SMILESCCOc1ccc(C=c2sc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3c2=O)cc1
InChIInChI=1S/C22H21N3O5S/c1-5-30-15-8-6-13(7-9-15)10-18-21(26)25-20(23-24-22(25)31-18)14-11-16(27-2)19(29-4)17(12-14)28-3/h6-12H,5H2,1-4H3
InChIKeyGYNDXGPXMPRYST-UHFFFAOYSA-N
MW439.49 g/mol
LogP2.79
Rot. Bonds7

About 6-[(4-ethoxyphenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one

6-[(4-ethoxyphenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one (PubChem CID 3653381) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 6-[(4-ethoxyphenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one.

Molecular Properties

Compound Name6-[(4-ethoxyphenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
PubChem CID3653381
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name6-[(4-ethoxyphenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
SMILESCCOc1ccc(C=c2sc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3c2=O)cc1
InChIInChI=1S/C22H21N3O5S/c1-5-30-15-8-6-13(7-9-15)10-18-21(26)25-20(23-24-22(25)31-18)14-11-16(27-2)19(29-4)17(12-14)28-3/h6-12H,5H2,1-4H3
InChIKeyGYNDXGPXMPRYST-UHFFFAOYSA-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

6-[(3,4-dimethoxyphenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 3851771
3-(4-chlorophenyl)-6-[(4-ethoxyphenyl)methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 3590320
(6Z)-6-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 5294431
6-[(4-ethoxyphenyl)methylidene]-3-(2-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 5143925
6-[(3-nitrophenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 3574068
(6Z)-6-[(2,4-dichlorophenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 6111283
6-[(3,4-dimethoxyphenyl)methylidene]-3-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 1239190
2-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1192084
3-(3,4-dimethoxyphenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 5106938
6-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 4102155
(6Z)-6-[(2,4-dimethoxyphenyl)methylidene]-3-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 1042450
6-[(4-methoxyphenyl)methylidene]-3-thiophen-2-yl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 4140170

Frequently Asked Questions

What is the IUPAC name of 6-[(4-ethoxyphenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one?
The IUPAC name of 6-[(4-ethoxyphenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one (CID 3653381) is 6-[(4-ethoxyphenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one.
What is the SMILES notation for 6-[(4-ethoxyphenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one?
The canonical SMILES for 6-[(4-ethoxyphenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one is CCOc1ccc(C=c2sc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3c2=O)cc1.
What is the InChIKey of 6-[(4-ethoxyphenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one?
The InChIKey is GYNDXGPXMPRYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-5-30-15-8-6-13(7-9-15)10-18-21(26)25-20(23-24-22(25)31-18)14-11-16(27-2)19(29-4)17(12-14)28-3/h6-12H,5H2,1-4H3.
What are the key properties of 6-[(4-ethoxyphenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one?
6-[(4-ethoxyphenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-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 6-[(4-ethoxyphenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one is sourced from PubChem (CID 3653381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).