(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

C26H17N5O3S2 — CID 6533966

IUPAC(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
SMILESO=c1/c(=C/c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)sc2nc(-c3cccs3)nn12
InChIInChI=1S/C26H17N5O3S2/c32-25-22(36-26-27-24(29-31(25)26)21-7-4-12-35-21)14-17-15-30(18-5-2-1-3-6-18)28-23(17)16-8-9-19-20(13-16)34-11-10-33-19/h1-9,12-15H,10-11H2/b22-14-
InChIKeyHBZSOLPSCCDDFF-HMAPJEAMSA-N
MW511.59 g/mol
LogP4.05
Rot. Bonds4

About (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

(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 (PubChem CID 6533966) has the molecular formula C26H17N5O3S2 and a molecular weight of 511.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6533966
Molecular FormulaC26H17N5O3S2
Molecular Weight511.59 g/mol
Exact Mass511.08
IUPAC Name(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
SMILESO=c1/c(=C/c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)sc2nc(-c3cccs3)nn12
InChIInChI=1S/C26H17N5O3S2/c32-25-22(36-26-27-24(29-31(25)26)21-7-4-12-35-21)14-17-15-30(18-5-2-1-3-6-18)28-23(17)16-8-9-19-20(13-16)34-11-10-33-19/h1-9,12-15H,10-11H2/b22-14-
InChIKeyHBZSOLPSCCDDFF-HMAPJEAMSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(5Z)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6132361
(5Z)-2-(4-tert-butylphenyl)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6132363
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
2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 4505609
(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
(5Z)-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18805002
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
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
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
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
5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4502250

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=c1/c(=C/c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)sc2nc(-c3cccs3)nn12.
What is the InChIKey of (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?
The InChIKey is HBZSOLPSCCDDFF-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H17N5O3S2/c32-25-22(36-26-27-24(29-31(25)26)21-7-4-12-35-21)14-17-15-30(18-5-2-1-3-6-18)28-23(17)16-8-9-19-20(13-16)34-11-10-33-19/h1-9,12-15H,10-11H2/b22-14-.
What are the key properties of (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?
(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 has a molecular weight of 511.59 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6533966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).