6-benzyl-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C17H11N3O2S2 — CID 1184343

IUPAC6-benzyl-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESO=c1nc2sc(=Cc3cccs3)c(=O)n2nc1Cc1ccccc1
InChIInChI=1S/C17H11N3O2S2/c21-15-13(9-11-5-2-1-3-6-11)19-20-16(22)14(24-17(20)18-15)10-12-7-4-8-23-12/h1-8,10H,9H2
InChIKeyOAUPIAOJIOIUHP-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.71
Rot. Bonds3

About 6-benzyl-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

6-benzyl-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 1184343) has the molecular formula C17H11N3O2S2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 6-benzyl-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

Compound Name6-benzyl-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
PubChem CID1184343
Molecular FormulaC17H11N3O2S2
Molecular Weight353.43 g/mol
Exact Mass353.03
IUPAC Name6-benzyl-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESO=c1nc2sc(=Cc3cccs3)c(=O)n2nc1Cc1ccccc1
InChIInChI=1S/C17H11N3O2S2/c21-15-13(9-11-5-2-1-3-6-11)19-20-16(22)14(24-17(20)18-15)10-12-7-4-8-23-12/h1-8,10H,9H2
InChIKeyOAUPIAOJIOIUHP-UHFFFAOYSA-N
XLogP1.71
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_H(5)', 'substructure': 'N/A'}

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Related Compounds

(2Z)-6-benzyl-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 1184345
6-benzyl-2-[(2-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 1417462
6-[(3,4-dimethoxyphenyl)methyl]-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3831592
6-benzyl-2-[(4-chlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 1388706
(2Z)-2-benzylidene-6-[(4-chlorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 6017214
6-benzyl-2-[(2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3838511
(2Z)-6-benzyl-2-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 1416188
6-[(4-methylphenyl)methyl]-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3490960
6-benzyl-2-[(3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3805401
(2Z)-6-benzyl-2-[(5-bromo-2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 6511581
(2E)-6-[(4-fluorophenyl)methyl]-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 2000710
6-[(4-methylphenyl)methyl]-2-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3820581

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The IUPAC name of 6-benzyl-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 1184343) is 6-benzyl-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.
What is the SMILES notation for 6-benzyl-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The canonical SMILES for 6-benzyl-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is O=c1nc2sc(=Cc3cccs3)c(=O)n2nc1Cc1ccccc1.
What is the InChIKey of 6-benzyl-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The InChIKey is OAUPIAOJIOIUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2S2/c21-15-13(9-11-5-2-1-3-6-11)19-20-16(22)14(24-17(20)18-15)10-12-7-4-8-23-12/h1-8,10H,9H2.
What are the key properties of 6-benzyl-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
6-benzyl-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 353.43 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 1184343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).