2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C26H17N5O3S2 — CID 4688674

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=c1c(=Cc2cn(-c3ccccc3)nc2-c2cccs2)sc2nc(C3COc4ccccc4O3)nn12
InChIInChI=1S/C26H17N5O3S2/c32-25-22(13-16-14-30(17-7-2-1-3-8-17)28-23(16)21-11-6-12-35-21)36-26-27-24(29-31(25)26)20-15-33-18-9-4-5-10-19(18)34-20/h1-14,20H,15H2
InChIKeySGPMVGFAVXFDLQ-UHFFFAOYSA-N
MW511.59 g/mol
LogP4.13
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 4688674) has the molecular formula C26H17N5O3S2 and a molecular weight of 511.59 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID4688674
Molecular FormulaC26H17N5O3S2
Molecular Weight511.59 g/mol
Exact Mass511.08
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=c1c(=Cc2cn(-c3ccccc3)nc2-c2cccs2)sc2nc(C3COc4ccccc4O3)nn12
InChIInChI=1S/C26H17N5O3S2/c32-25-22(13-16-14-30(17-7-2-1-3-8-17)28-23(16)21-11-6-12-35-21)36-26-27-24(29-31(25)26)20-15-33-18-9-4-5-10-19(18)34-20/h1-14,20H,15H2
InChIKeySGPMVGFAVXFDLQ-UHFFFAOYSA-N
XLogP4.13
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

(5Z)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18805050
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3283935
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4506094
5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3478215
(5Z)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18804877
6-phenyl-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 1304640
(5Z)-2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1302492
(5Z)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6533966
(5E)-2-(4-bromophenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6370184
2-(4-tert-butylphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4502947
2-(2-methoxyphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3832168
(5Z)-2-(3-methyl-1-benzofuran-2-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6108909

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 4688674) is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is O=c1c(=Cc2cn(-c3ccccc3)nc2-c2cccs2)sc2nc(C3COc4ccccc4O3)nn12.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is SGPMVGFAVXFDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N5O3S2/c32-25-22(13-16-14-30(17-7-2-1-3-8-17)28-23(16)21-11-6-12-35-21)36-26-27-24(29-31(25)26)20-15-33-18-9-4-5-10-19(18)34-20/h1-14,20H,15H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 511.59 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 4688674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).