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

C20H19N3O3S — CID 1256417

IUPAC3-(4-ethoxyphenyl)-7-[(2-hydroxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESCCOc1ccc(N2CN=c3sc(=Cc4ccccc4O)c(=O)n3C2)cc1
InChIInChI=1S/C20H19N3O3S/c1-2-26-16-9-7-15(8-10-16)22-12-21-20-23(13-22)19(25)18(27-20)11-14-5-3-4-6-17(14)24/h3-11,24H,2,12-13H2,1H3
InChIKeyUSSCXUIPDODYAE-UHFFFAOYSA-N
MW381.46 g/mol
LogP1.90
Rot. Bonds4

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

3-(4-ethoxyphenyl)-7-[(2-hydroxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (PubChem CID 1256417) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-7-[(2-hydroxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-7-[(2-hydroxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
PubChem CID1256417
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name3-(4-ethoxyphenyl)-7-[(2-hydroxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESCCOc1ccc(N2CN=c3sc(=Cc4ccccc4O)c(=O)n3C2)cc1
InChIInChI=1S/C20H19N3O3S/c1-2-26-16-9-7-15(8-10-16)22-12-21-20-23(13-22)19(25)18(27-20)11-14-5-3-4-6-17(14)24/h3-11,24H,2,12-13H2,1H3
InChIKeyUSSCXUIPDODYAE-UHFFFAOYSA-N
XLogP1.90
TPSA67.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-7-[(2-hydroxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The IUPAC name of 3-(4-ethoxyphenyl)-7-[(2-hydroxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (CID 1256417) is 3-(4-ethoxyphenyl)-7-[(2-hydroxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)-7-[(2-hydroxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 3-(4-ethoxyphenyl)-7-[(2-hydroxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is CCOc1ccc(N2CN=c3sc(=Cc4ccccc4O)c(=O)n3C2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-7-[(2-hydroxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The InChIKey is USSCXUIPDODYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-2-26-16-9-7-15(8-10-16)22-12-21-20-23(13-22)19(25)18(27-20)11-14-5-3-4-6-17(14)24/h3-11,24H,2,12-13H2,1H3.
What are the key properties of 3-(4-ethoxyphenyl)-7-[(2-hydroxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
3-(4-ethoxyphenyl)-7-[(2-hydroxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one has a molecular weight of 381.46 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-7-[(2-hydroxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 1256417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).