ethyl 4-[7-[(4-chlorophenyl)methylidene]-6-oxo-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-3-yl]benzoate

C21H18ClN3O3S — CID 3739592

IUPACethyl 4-[7-[(4-chlorophenyl)methylidene]-6-oxo-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CN=c3sc(=Cc4ccc(Cl)cc4)c(=O)n3C2)cc1
InChIInChI=1S/C21H18ClN3O3S/c1-2-28-20(27)15-5-9-17(10-6-15)24-12-23-21-25(13-24)19(26)18(29-21)11-14-3-7-16(22)8-4-14/h3-11H,2,12-13H2,1H3
InChIKeyYKHNNVGEPVTFST-UHFFFAOYSA-N
MW427.91 g/mol
LogP2.62
Rot. Bonds4

About ethyl 4-[7-[(4-chlorophenyl)methylidene]-6-oxo-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-3-yl]benzoate

ethyl 4-[7-[(4-chlorophenyl)methylidene]-6-oxo-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-3-yl]benzoate (PubChem CID 3739592) has the molecular formula C21H18ClN3O3S and a molecular weight of 427.91 g/mol. Its IUPAC name is ethyl 4-[7-[(4-chlorophenyl)methylidene]-6-oxo-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[7-[(4-chlorophenyl)methylidene]-6-oxo-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-3-yl]benzoate
PubChem CID3739592
Molecular FormulaC21H18ClN3O3S
Molecular Weight427.91 g/mol
Exact Mass427.08
IUPAC Nameethyl 4-[7-[(4-chlorophenyl)methylidene]-6-oxo-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CN=c3sc(=Cc4ccc(Cl)cc4)c(=O)n3C2)cc1
InChIInChI=1S/C21H18ClN3O3S/c1-2-28-20(27)15-5-9-17(10-6-15)24-12-23-21-25(13-24)19(26)18(29-21)11-14-3-7-16(22)8-4-14/h3-11H,2,12-13H2,1H3
InChIKeyYKHNNVGEPVTFST-UHFFFAOYSA-N
XLogP2.62
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[7-[(4-chlorophenyl)methylidene]-6-oxo-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-3-yl]benzoate with MolForge

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Related Compounds

(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-ethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 3353209
(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
ethyl 4-[(4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoate
CID 5298471
3-(4-chlorophenyl)-7-[(5-iodofuran-2-yl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 3756170
(7E)-7-[(2-chlorophenyl)methylidene]-3-phenyl-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 155565523
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)-3-(4-acetylphenyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 6089950
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-(4-ethylphenyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 3394644
ethyl 5-(4-chlorobenzoyl)-2-[(4-chlorophenyl)methylidene]-3-oxopyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 4969144

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-[(4-chlorophenyl)methylidene]-6-oxo-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-3-yl]benzoate?
The IUPAC name of 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) is ethyl 4-[7-[(4-chlorophenyl)methylidene]-6-oxo-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[7-[(4-chlorophenyl)methylidene]-6-oxo-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-3-yl]benzoate?
The canonical SMILES for ethyl 4-[7-[(4-chlorophenyl)methylidene]-6-oxo-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-3-yl]benzoate is CCOC(=O)c1ccc(N2CN=c3sc(=Cc4ccc(Cl)cc4)c(=O)n3C2)cc1.
What is the InChIKey of ethyl 4-[7-[(4-chlorophenyl)methylidene]-6-oxo-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-3-yl]benzoate?
The InChIKey is YKHNNVGEPVTFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3S/c1-2-28-20(27)15-5-9-17(10-6-15)24-12-23-21-25(13-24)19(26)18(29-21)11-14-3-7-16(22)8-4-14/h3-11H,2,12-13H2,1H3.
What are the key properties of ethyl 4-[7-[(4-chlorophenyl)methylidene]-6-oxo-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-3-yl]benzoate?
ethyl 4-[7-[(4-chlorophenyl)methylidene]-6-oxo-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-3-yl]benzoate has a molecular weight of 427.91 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-[(4-chlorophenyl)methylidene]-6-oxo-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-3-yl]benzoate is sourced from PubChem (CID 3739592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).