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

C20H18BrN3OS — CID 3563401

IUPAC7-[(3-bromophenyl)methylidene]-3-(3,5-dimethylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESCc1cc(C)cc(N2CN=c3sc(=Cc4cccc(Br)c4)c(=O)n3C2)c1
InChIInChI=1S/C20H18BrN3OS/c1-13-6-14(2)8-17(7-13)23-11-22-20-24(12-23)19(25)18(26-20)10-15-4-3-5-16(21)9-15/h3-10H,11-12H2,1-2H3
InChIKeyVSMRHPJPGCSFDW-UHFFFAOYSA-N
MW428.36 g/mol
LogP3.17
Rot. Bonds2

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

7-[(3-bromophenyl)methylidene]-3-(3,5-dimethylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (PubChem CID 3563401) has the molecular formula C20H18BrN3OS and a molecular weight of 428.36 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methylidene]-3-(3,5-dimethylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7-[(3-bromophenyl)methylidene]-3-(3,5-dimethylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
PubChem CID3563401
Molecular FormulaC20H18BrN3OS
Molecular Weight428.36 g/mol
Exact Mass427.04
IUPAC Name7-[(3-bromophenyl)methylidene]-3-(3,5-dimethylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESCc1cc(C)cc(N2CN=c3sc(=Cc4cccc(Br)c4)c(=O)n3C2)c1
InChIInChI=1S/C20H18BrN3OS/c1-13-6-14(2)8-17(7-13)23-11-22-20-24(12-23)19(25)18(26-20)10-15-4-3-5-16(21)9-15/h3-10H,11-12H2,1-2H3
InChIKeyVSMRHPJPGCSFDW-UHFFFAOYSA-N
XLogP3.17
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(3-bromophenyl)methylidene]-3-(4-fluorophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 3765745
3-(3-bromophenyl)-7-(pyridin-3-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 1302576
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
3-(3-bromophenyl)-7-(pyridin-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 2938778
7-benzylidene-3-(3,4-dimethylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 930345
(2Z)-2-[(3-bromophenyl)methylidene]-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-one
CID 6528596
(7Z)-7-[(3-chlorophenyl)methylidene]-3-(4-fluorophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 1310748
(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-(4-iodophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 3528481
(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-fluorophenyl)-7-(pyridin-1-ium-3-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 5141832
7-benzylidene-3-(4-ethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 3353209

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methylidene]-3-(3,5-dimethylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The IUPAC name of 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) is 7-[(3-bromophenyl)methylidene]-3-(3,5-dimethylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 7-[(3-bromophenyl)methylidene]-3-(3,5-dimethylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7-[(3-bromophenyl)methylidene]-3-(3,5-dimethylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is Cc1cc(C)cc(N2CN=c3sc(=Cc4cccc(Br)c4)c(=O)n3C2)c1.
What is the InChIKey of 7-[(3-bromophenyl)methylidene]-3-(3,5-dimethylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The InChIKey is VSMRHPJPGCSFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3OS/c1-13-6-14(2)8-17(7-13)23-11-22-20-24(12-23)19(25)18(26-20)10-15-4-3-5-16(21)9-15/h3-10H,11-12H2,1-2H3.
What are the key properties of 7-[(3-bromophenyl)methylidene]-3-(3,5-dimethylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
7-[(3-bromophenyl)methylidene]-3-(3,5-dimethylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one has a molecular weight of 428.36 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methylidene]-3-(3,5-dimethylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 3563401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).