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

C22H21N3O6S — CID 3851771

IUPAC6-[(3,4-dimethoxyphenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
SMILESCOc1ccc(C=c2sc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3c2=O)cc1OC
InChIInChI=1S/C22H21N3O6S/c1-27-14-7-6-12(8-15(14)28-2)9-18-21(26)25-20(23-24-22(25)32-18)13-10-16(29-3)19(31-5)17(11-13)30-4/h6-11H,1-5H3
InChIKeyMDXZHIKGPJWHCL-UHFFFAOYSA-N
MW455.49 g/mol
LogP2.41
Rot. Bonds7

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

6-[(3,4-dimethoxyphenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one (PubChem CID 3851771) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is 6-[(3,4-dimethoxyphenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one.

Molecular Properties

Compound Name6-[(3,4-dimethoxyphenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
PubChem CID3851771
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Name6-[(3,4-dimethoxyphenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
SMILESCOc1ccc(C=c2sc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3c2=O)cc1OC
InChIInChI=1S/C22H21N3O6S/c1-27-14-7-6-12(8-15(14)28-2)9-18-21(26)25-20(23-24-22(25)32-18)13-10-16(29-3)19(31-5)17(11-13)30-4/h6-11H,1-5H3
InChIKeyMDXZHIKGPJWHCL-UHFFFAOYSA-N
XLogP2.41
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

6-[(3,4-dimethoxyphenyl)methylidene]-3-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 1239190
6-[(4-ethoxyphenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 3653381
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-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 5294431
3-(3,4-dimethoxyphenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 5106938
(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
(6Z)-3-(3,4-dimethoxyphenyl)-6-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 2007002
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2256910
6-[(3,4-dichlorophenyl)methylidene]-3-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 4264083
(6E)-6-[(3-methylphenyl)methylidene]-3-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 6010358
(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1128770
(6Z)-6-[(2,4-dimethoxyphenyl)methylidene]-3-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 1042450

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dimethoxyphenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one?
The IUPAC name of 6-[(3,4-dimethoxyphenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one (CID 3851771) is 6-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one?
The canonical SMILES for 6-[(3,4-dimethoxyphenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one is COc1ccc(C=c2sc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3c2=O)cc1OC.
What is the InChIKey of 6-[(3,4-dimethoxyphenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one?
The InChIKey is MDXZHIKGPJWHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S/c1-27-14-7-6-12(8-15(14)28-2)9-18-21(26)25-20(23-24-22(25)32-18)13-10-16(29-3)19(31-5)17(11-13)30-4/h6-11H,1-5H3.
What are the key properties of 6-[(3,4-dimethoxyphenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one?
6-[(3,4-dimethoxyphenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one has a molecular weight of 455.49 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethoxyphenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one is sourced from PubChem (CID 3851771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).