5-(2H-chromen-3-ylmethylidene)-2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C22H17N3O4S — CID 3555899

IUPAC5-(2H-chromen-3-ylmethylidene)-2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1ccc(-c2nc3sc(=CC4=Cc5ccccc5OC4)c(=O)n3n2)cc1OC
InChIInChI=1S/C22H17N3O4S/c1-27-17-8-7-15(11-18(17)28-2)20-23-22-25(24-20)21(26)19(30-22)10-13-9-14-5-3-4-6-16(14)29-12-13/h3-11H,12H2,1-2H3
InChIKeyPMPZPAZZXGGSDL-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.81
Rot. Bonds4

About 5-(2H-chromen-3-ylmethylidene)-2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

5-(2H-chromen-3-ylmethylidene)-2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 3555899) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is 5-(2H-chromen-3-ylmethylidene)-2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name5-(2H-chromen-3-ylmethylidene)-2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID3555899
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC Name5-(2H-chromen-3-ylmethylidene)-2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1ccc(-c2nc3sc(=CC4=Cc5ccccc5OC4)c(=O)n3n2)cc1OC
InChIInChI=1S/C22H17N3O4S/c1-27-17-8-7-15(11-18(17)28-2)20-23-22-25(24-20)21(26)19(30-22)10-13-9-14-5-3-4-6-16(14)29-12-13/h3-11H,12H2,1-2H3
InChIKeyPMPZPAZZXGGSDL-UHFFFAOYSA-N
XLogP2.81
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(5Z)-5-(2H-chromen-3-ylmethylidene)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18838101
(5Z)-2-(3-chlorophenyl)-5-(2H-chromen-3-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6518718
5-(2H-chromen-3-ylmethylidene)-2-[2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3385676
2-(3,4-dimethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3398599
2-(3,4-dimethoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3789244
(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-(2H-chromen-3-ylmethylidene)-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 34313921
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
5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3698895
(2Z)-2-[(8-methoxy-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 6221358
(5Z)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6047432
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 5-(2H-chromen-3-ylmethylidene)-2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 5-(2H-chromen-3-ylmethylidene)-2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 3555899) is 5-(2H-chromen-3-ylmethylidene)-2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 5-(2H-chromen-3-ylmethylidene)-2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 5-(2H-chromen-3-ylmethylidene)-2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is COc1ccc(-c2nc3sc(=CC4=Cc5ccccc5OC4)c(=O)n3n2)cc1OC.
What is the InChIKey of 5-(2H-chromen-3-ylmethylidene)-2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is PMPZPAZZXGGSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S/c1-27-17-8-7-15(11-18(17)28-2)20-23-22-25(24-20)21(26)19(30-22)10-13-9-14-5-3-4-6-16(14)29-12-13/h3-11H,12H2,1-2H3.
What are the key properties of 5-(2H-chromen-3-ylmethylidene)-2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
5-(2H-chromen-3-ylmethylidene)-2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 419.46 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2H-chromen-3-ylmethylidene)-2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 3555899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).