(2Z)-6-benzyl-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C21H15N3O2S — CID 2139319

IUPAC(2Z)-6-benzyl-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESO=c1nc2s/c(=C\C=C\c3ccccc3)c(=O)n2nc1Cc1ccccc1
InChIInChI=1S/C21H15N3O2S/c25-19-17(14-16-10-5-2-6-11-16)23-24-20(26)18(27-21(24)22-19)13-7-12-15-8-3-1-4-9-15/h1-13H,14H2/b12-7+,18-13-
InChIKeyOYIPALLUGLJOCJ-LKZNJTCTSA-N
MW373.44 g/mol
LogP2.31
Rot. Bonds4

About (2Z)-6-benzyl-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

(2Z)-6-benzyl-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 2139319) has the molecular formula C21H15N3O2S and a molecular weight of 373.44 g/mol. Its IUPAC name is (2Z)-6-benzyl-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

Compound Name(2Z)-6-benzyl-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
PubChem CID2139319
Molecular FormulaC21H15N3O2S
Molecular Weight373.44 g/mol
Exact Mass373.09
IUPAC Name(2Z)-6-benzyl-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESO=c1nc2s/c(=C\C=C\c3ccccc3)c(=O)n2nc1Cc1ccccc1
InChIInChI=1S/C21H15N3O2S/c25-19-17(14-16-10-5-2-6-11-16)23-24-20(26)18(27-21(24)22-19)13-7-12-15-8-3-1-4-9-15/h1-13H,14H2/b12-7+,18-13-
InChIKeyOYIPALLUGLJOCJ-LKZNJTCTSA-N
XLogP2.31
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2Z)-6-Benzyl-2-(4-isopropylbenzylidene)-7H-(1,3)thiazolo(3,2-B)(1,2,4)triazine-3,7(2H)-dione
CID 1416188
(2Z)-6-Benzyl-2-(2-fluorobenzylidene)-7H-(1,3)thiazolo(3,2-B)(1,2,4)triazine-3,7(2H)-dione
CID 1554617
2-Benzylidene-6-methyl-7H-(1,3)thiazolo(3,2-B)(1,2,4)triazine-3,7(2H)-dione
CID 1554750
(2Z)-6-Benzyl-2-(4-bromobenzylidene)-7H-[1,3]thiazolo[3,2-B][1,2,4]triazine-3,7(2H)-dione
CID 1602449
(2Z)-6-Benzyl-2-(3-bromobenzylidene)-7H-(1,3)thiazolo(3,2-B)(1,2,4)triazine-3,7(2H)-dione
CID 1887309
(2Z)-2-(3-Fluorobenzylidene)-6-methyl-7H-[1,3]thiazolo[3,2-B][1,2,4]triazine-3,7(2H)-dione
CID 2187585
2-(2-Bromobenzylidene)-6-PH-7H-(1,3)thiazolo(3,2-B)(1,2,4)triazine-3,7(2H)-dione
CID 2187715
(2Z)-2-(3-Fluorobenzylidene)-6-phenyl-7H-[1,3]thiazolo[3,2-B][1,2,4]triazine-3,7(2H)-dione
CID 5916759
6-Benzyl-2-benzylidene-7H-(1,3)thiazolo(3,2-B)(1,2,4)triazine-3,7(2H)-dione
CID 92274050
(2Z)-6-benzyl-2-(2-chloro-6-fluorobenzylidene)-7H-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7(2H)-dione
CID 1554849
(2Z)-6-benzyl-2-(3-fluorobenzylidene)-7H-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7(2H)-dione
CID 1600709
2-(4-fluorobenzylidene)-6-methyl-7H-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7(2H)-dione
CID 2189932

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-benzyl-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The IUPAC name of (2Z)-6-benzyl-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 2139319) is (2Z)-6-benzyl-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.
What is the SMILES notation for (2Z)-6-benzyl-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The canonical SMILES for (2Z)-6-benzyl-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is O=c1nc2s/c(=C\C=C\c3ccccc3)c(=O)n2nc1Cc1ccccc1.
What is the InChIKey of (2Z)-6-benzyl-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The InChIKey is OYIPALLUGLJOCJ-LKZNJTCTSA-N. The full InChI is InChI=1S/C21H15N3O2S/c25-19-17(14-16-10-5-2-6-11-16)23-24-20(26)18(27-21(24)22-19)13-7-12-15-8-3-1-4-9-15/h1-13H,14H2/b12-7+,18-13-.
What are the key properties of (2Z)-6-benzyl-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
(2Z)-6-benzyl-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 373.44 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-benzyl-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 2139319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).