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

C21H21N3O3S — CID 3431575

IUPAC7-[(3,4-dimethoxyphenyl)methylidene]-3-(3-methylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESCOc1ccc(C=c2sc3n(c2=O)CN(c2cccc(C)c2)CN=3)cc1OC
InChIInChI=1S/C21H21N3O3S/c1-14-5-4-6-16(9-14)23-12-22-21-24(13-23)20(25)19(28-21)11-15-7-8-17(26-2)18(10-15)27-3/h4-11H,12-13H2,1-3H3
InChIKeyBINZJLQMIXCNPM-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.12
Rot. Bonds4

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

7-[(3,4-dimethoxyphenyl)methylidene]-3-(3-methylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (PubChem CID 3431575) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 7-[(3,4-dimethoxyphenyl)methylidene]-3-(3-methylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7-[(3,4-dimethoxyphenyl)methylidene]-3-(3-methylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
PubChem CID3431575
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name7-[(3,4-dimethoxyphenyl)methylidene]-3-(3-methylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESCOc1ccc(C=c2sc3n(c2=O)CN(c2cccc(C)c2)CN=3)cc1OC
InChIInChI=1S/C21H21N3O3S/c1-14-5-4-6-16(9-14)23-12-22-21-24(13-23)20(25)19(28-21)11-15-7-8-17(26-2)18(10-15)27-3/h4-11H,12-13H2,1-3H3
InChIKeyBINZJLQMIXCNPM-UHFFFAOYSA-N
XLogP2.12
TPSA56.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(3-bromophenyl)methylidene]-3-(3,5-dimethylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 3563401
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-one
CID 809117
7-benzylidene-3-(3,4-dimethylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 930345
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
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
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
(7Z)-7-(thiophen-2-ylmethylidene)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 6292581
(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
3-(3-bromophenyl)-7-(pyridin-3-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 1302576
5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 4655312
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 2037043

Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dimethoxyphenyl)methylidene]-3-(3-methylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The IUPAC name of 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) is 7-[(3,4-dimethoxyphenyl)methylidene]-3-(3-methylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 7-[(3,4-dimethoxyphenyl)methylidene]-3-(3-methylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7-[(3,4-dimethoxyphenyl)methylidene]-3-(3-methylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is COc1ccc(C=c2sc3n(c2=O)CN(c2cccc(C)c2)CN=3)cc1OC.
What is the InChIKey of 7-[(3,4-dimethoxyphenyl)methylidene]-3-(3-methylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The InChIKey is BINZJLQMIXCNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-14-5-4-6-16(9-14)23-12-22-21-24(13-23)20(25)19(28-21)11-15-7-8-17(26-2)18(10-15)27-3/h4-11H,12-13H2,1-3H3.
What are the key properties of 7-[(3,4-dimethoxyphenyl)methylidene]-3-(3-methylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
7-[(3,4-dimethoxyphenyl)methylidene]-3-(3-methylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one has a molecular weight of 395.48 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-dimethoxyphenyl)methylidene]-3-(3-methylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 3431575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).