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

C20H19N3OS — CID 930345

IUPAC7-benzylidene-3-(3,4-dimethylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESCc1ccc(N2CN=c3sc(=Cc4ccccc4)c(=O)n3C2)cc1C
InChIInChI=1S/C20H19N3OS/c1-14-8-9-17(10-15(14)2)22-12-21-20-23(13-22)19(24)18(25-20)11-16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3
InChIKeyUPHNAYJBOAOKNW-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.41
Rot. Bonds2

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

7-benzylidene-3-(3,4-dimethylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (PubChem CID 930345) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 7-benzylidene-3-(3,4-dimethylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7-benzylidene-3-(3,4-dimethylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
PubChem CID930345
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name7-benzylidene-3-(3,4-dimethylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESCc1ccc(N2CN=c3sc(=Cc4ccccc4)c(=O)n3C2)cc1C
InChIInChI=1S/C20H19N3OS/c1-14-8-9-17(10-15(14)2)22-12-21-20-23(13-22)19(24)18(25-20)11-16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3
InChIKeyUPHNAYJBOAOKNW-UHFFFAOYSA-N
XLogP2.41
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-benzylidene-3-(3,4-dimethylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The IUPAC name of 7-benzylidene-3-(3,4-dimethylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (CID 930345) is 7-benzylidene-3-(3,4-dimethylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 7-benzylidene-3-(3,4-dimethylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7-benzylidene-3-(3,4-dimethylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is Cc1ccc(N2CN=c3sc(=Cc4ccccc4)c(=O)n3C2)cc1C.
What is the InChIKey of 7-benzylidene-3-(3,4-dimethylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The InChIKey is UPHNAYJBOAOKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-14-8-9-17(10-15(14)2)22-12-21-20-23(13-22)19(24)18(25-20)11-16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3.
What are the key properties of 7-benzylidene-3-(3,4-dimethylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
7-benzylidene-3-(3,4-dimethylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one has a molecular weight of 349.46 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzylidene-3-(3,4-dimethylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 930345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).