acetic acid;2-(3,4-dimethoxyphenyl)-5-[(2,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C23H23N3O7S — CID 75095204

IUPACacetic acid;2-(3,4-dimethoxyphenyl)-5-[(2,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCC(=O)O.COc1ccc(C=c2sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)c(OC)c1
InChIInChI=1S/C21H19N3O5S.C2H4O2/c1-26-14-7-5-12(16(11-14)28-3)10-18-20(25)24-21(30-18)22-19(23-24)13-6-8-15(27-2)17(9-13)29-4;1-2(3)4/h5-11H,1-4H3;1H3,(H,3,4)
InChIKeyYSUJJUGKMLYJGG-UHFFFAOYSA-N
MW485.52 g/mol
LogP2.49
Rot. Bonds6

About acetic acid;2-(3,4-dimethoxyphenyl)-5-[(2,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

acetic acid;2-(3,4-dimethoxyphenyl)-5-[(2,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 75095204) has the molecular formula C23H23N3O7S and a molecular weight of 485.52 g/mol. Its IUPAC name is acetic acid;2-(3,4-dimethoxyphenyl)-5-[(2,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Nameacetic acid;2-(3,4-dimethoxyphenyl)-5-[(2,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID75095204
Molecular FormulaC23H23N3O7S
Molecular Weight485.52 g/mol
Exact Mass485.13
IUPAC Nameacetic acid;2-(3,4-dimethoxyphenyl)-5-[(2,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCC(=O)O.COc1ccc(C=c2sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)c(OC)c1
InChIInChI=1S/C21H19N3O5S.C2H4O2/c1-26-14-7-5-12(16(11-14)28-3)10-18-20(25)24-21(30-18)22-19(23-24)13-6-8-15(27-2)17(9-13)29-4;1-2(3)4/h5-11H,1-4H3;1H3,(H,3,4)
InChIKeyYSUJJUGKMLYJGG-UHFFFAOYSA-N
XLogP2.49
TPSA121.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(3,4-dimethoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3789244
2-(3,4-dimethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3398599
5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5207569
2-(4-butoxyphenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3868529
(5Z)-2-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6156290
acetic acid;pentakis((5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one)
CID 163330567
(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
5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4251217
(5Z)-2-(4-methoxyphenyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6086368
acetic acid;5-(thiophen-2-ylmethylidene)-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 75095189
2-(4-butoxyphenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4089325
5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4501343

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(3,4-dimethoxyphenyl)-5-[(2,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of acetic acid;2-(3,4-dimethoxyphenyl)-5-[(2,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 75095204) is acetic acid;2-(3,4-dimethoxyphenyl)-5-[(2,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for acetic acid;2-(3,4-dimethoxyphenyl)-5-[(2,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for acetic acid;2-(3,4-dimethoxyphenyl)-5-[(2,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CC(=O)O.COc1ccc(C=c2sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)c(OC)c1.
What is the InChIKey of acetic acid;2-(3,4-dimethoxyphenyl)-5-[(2,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is YSUJJUGKMLYJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S.C2H4O2/c1-26-14-7-5-12(16(11-14)28-3)10-18-20(25)24-21(30-18)22-19(23-24)13-6-8-15(27-2)17(9-13)29-4;1-2(3)4/h5-11H,1-4H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-(3,4-dimethoxyphenyl)-5-[(2,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
acetic acid;2-(3,4-dimethoxyphenyl)-5-[(2,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 485.52 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(3,4-dimethoxyphenyl)-5-[(2,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 75095204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).