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

C20H17N3O4S — CID 3146227

IUPAC3-(1,3-benzodioxol-5-yl)-7-[(4-methoxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESCOc1ccc(C=c2sc3n(c2=O)CN(c2ccc4c(c2)OCO4)CN=3)cc1
InChIInChI=1S/C20H17N3O4S/c1-25-15-5-2-13(3-6-15)8-18-19(24)23-11-22(10-21-20(23)28-18)14-4-7-16-17(9-14)27-12-26-16/h2-9H,10-12H2,1H3
InChIKeyZKIJIJYNYUQKLE-UHFFFAOYSA-N
MW395.44 g/mol
LogP1.53
Rot. Bonds3

About 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

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 (PubChem CID 3146227) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-7-[(4-methoxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
PubChem CID3146227
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name3-(1,3-benzodioxol-5-yl)-7-[(4-methoxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESCOc1ccc(C=c2sc3n(c2=O)CN(c2ccc4c(c2)OCO4)CN=3)cc1
InChIInChI=1S/C20H17N3O4S/c1-25-15-5-2-13(3-6-15)8-18-19(24)23-11-22(10-21-20(23)28-18)14-4-7-16-17(9-14)27-12-26-16/h2-9H,10-12H2,1H3
InChIKeyZKIJIJYNYUQKLE-UHFFFAOYSA-N
XLogP1.53
TPSA65.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[(4-methoxyphenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 3541314
(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
7-benzylidene-3-(3,4-dimethylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 930345
7-benzylidene-3-(4-ethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 3353209
7-[(3,4-dimethoxyphenyl)methylidene]-3-(3-methylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 3431575
(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
7-benzylidene-3-(4-iodophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 3528481
(7E)-7-[(2-chlorophenyl)methylidene]-3-phenyl-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 155565523
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
3-(3-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 1343637
3-(4-ethoxyphenyl)-7-[(2-hydroxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 1256417
3-(3-fluorophenyl)-7-(pyridin-1-ium-3-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 5141832

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C=c2sc3n(c2=O)CN(c2ccc4c(c2)OCO4)CN=3)cc1.
What is the InChIKey of 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?
The InChIKey is ZKIJIJYNYUQKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-25-15-5-2-13(3-6-15)8-18-19(24)23-11-22(10-21-20(23)28-18)14-4-7-16-17(9-14)27-12-26-16/h2-9H,10-12H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 395.44 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3146227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).