7-benzylidene-3-(4-ethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

C20H19N3O2S — CID 3353209

IUPAC7-benzylidene-3-(4-ethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESCCOc1ccc(N2CN=c3sc(=Cc4ccccc4)c(=O)n3C2)cc1
InChIInChI=1S/C20H19N3O2S/c1-2-25-17-10-8-16(9-11-17)22-13-21-20-23(14-22)19(24)18(26-20)12-15-6-4-3-5-7-15/h3-12H,2,13-14H2,1H3
InChIKeyOQIJBRHOQVMEDE-UHFFFAOYSA-N
MW365.46 g/mol
LogP2.19
Rot. Bonds4

About 7-benzylidene-3-(4-ethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

7-benzylidene-3-(4-ethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (PubChem CID 3353209) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 7-benzylidene-3-(4-ethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7-benzylidene-3-(4-ethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
PubChem CID3353209
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name7-benzylidene-3-(4-ethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESCCOc1ccc(N2CN=c3sc(=Cc4ccccc4)c(=O)n3C2)cc1
InChIInChI=1S/C20H19N3O2S/c1-2-25-17-10-8-16(9-11-17)22-13-21-20-23(14-22)19(24)18(26-20)12-15-6-4-3-5-7-15/h3-12H,2,13-14H2,1H3
InChIKeyOQIJBRHOQVMEDE-UHFFFAOYSA-N
XLogP2.19
TPSA46.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethoxyphenyl)-7-[(2-hydroxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 1256417
7-benzylidene-3-(4-iodophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 3528481
7-benzylidene-3-(3,4-dimethylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 930345
(7Z)-7-[[4-(dimethylamino)phenyl]methylidene]-3-phenyl-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 1049721
(7Z)-3-(4-fluorophenyl)-7-[(3-methoxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 6514091
ethyl 4-[7-[(4-chlorophenyl)methylidene]-6-oxo-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-3-yl]benzoate
CID 3739592
(7E)-7-[(2-chlorophenyl)methylidene]-3-phenyl-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 155565523
3-(4-ethylphenyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 3394644
3-(1,3-benzodioxol-5-yl)-7-[(4-methoxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 3146227
(7E)-3-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 155542372
3-(4-acetylphenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 1388029
(7Z)-7-[(3-chlorophenyl)methylidene]-3-(4-fluorophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 1310748

Frequently Asked Questions

What is the IUPAC name of 7-benzylidene-3-(4-ethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The IUPAC name of 7-benzylidene-3-(4-ethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (CID 3353209) is 7-benzylidene-3-(4-ethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 7-benzylidene-3-(4-ethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7-benzylidene-3-(4-ethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is CCOc1ccc(N2CN=c3sc(=Cc4ccccc4)c(=O)n3C2)cc1.
What is the InChIKey of 7-benzylidene-3-(4-ethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The InChIKey is OQIJBRHOQVMEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-2-25-17-10-8-16(9-11-17)22-13-21-20-23(14-22)19(24)18(26-20)12-15-6-4-3-5-7-15/h3-12H,2,13-14H2,1H3.
What are the key properties of 7-benzylidene-3-(4-ethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
7-benzylidene-3-(4-ethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one has a molecular weight of 365.46 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzylidene-3-(4-ethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 3353209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).