7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;hydrobromide

C20H20BrN2O2S+ — CID 126958335

IUPAC7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;hydrobromide
SMILESBr.c1ccc(-c2c[n+]3c(n2-c2ccc4c(c2)OCCCO4)SCC3)cc1
InChIInChI=1S/C20H19N2O2S.BrH/c1-2-5-15(6-3-1)17-14-21-9-12-25-20(21)22(17)16-7-8-18-19(13-16)24-11-4-10-23-18;/h1-3,5-8,13-14H,4,9-12H2;1H/q+1;
InChIKeyYISSMZUFJVNTDJ-UHFFFAOYSA-N
MW432.36 g/mol
LogP4.28
Rot. Bonds2

About 7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;hydrobromide

7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;hydrobromide (PubChem CID 126958335) has the molecular formula C20H20BrN2O2S+ and a molecular weight of 432.36 g/mol. Its IUPAC name is 7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;hydrobromide.

Molecular Properties

Compound Name7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;hydrobromide
PubChem CID126958335
Molecular FormulaC20H20BrN2O2S+
Molecular Weight432.36 g/mol
Exact Mass431.04
IUPAC Name7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;hydrobromide
SMILESBr.c1ccc(-c2c[n+]3c(n2-c2ccc4c(c2)OCCCO4)SCC3)cc1
InChIInChI=1S/C20H19N2O2S.BrH/c1-2-5-15(6-3-1)17-14-21-9-12-25-20(21)22(17)16-7-8-18-19(13-16)24-11-4-10-23-18;/h1-3,5-8,13-14H,4,9-12H2;1H/q+1;
InChIKeyYISSMZUFJVNTDJ-UHFFFAOYSA-N
XLogP4.28
TPSA27.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide
CID 126958327
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-1,3-thiazole
CID 9320259
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dithiophen-2-ylpyrrole
CID 122202184
2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene
CID 3486729
benzene;3,4-dihydro-2H-1,5-benzodioxepine;ethane
CID 159794832
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
CID 980176
7-naphthalen-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 22299009
4-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrole-2-carboxylic acid
CID 114603577
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpiperidine-2,6-dione
CID 45032013
2-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium;hydrobromide
CID 126956899
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-2,3-dione
CID 54972758
(7Z,20Z)-12,25-dimethoxy-8,21-diphenyl-2,6,15,19-tetraoxa-7,20-diazatricyclo[20.4.0.09,14]hexacosa-1(22),7,9(14),10,12,20,23,25-octaene
CID 5385085

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;hydrobromide?
The IUPAC name of 7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;hydrobromide (CID 126958335) is 7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;hydrobromide.
What is the SMILES notation for 7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;hydrobromide?
The canonical SMILES for 7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;hydrobromide is Br.c1ccc(-c2c[n+]3c(n2-c2ccc4c(c2)OCCCO4)SCC3)cc1.
What is the InChIKey of 7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;hydrobromide?
The InChIKey is YISSMZUFJVNTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N2O2S.BrH/c1-2-5-15(6-3-1)17-14-21-9-12-25-20(21)22(17)16-7-8-18-19(13-16)24-11-4-10-23-18;/h1-3,5-8,13-14H,4,9-12H2;1H/q+1;.
What are the key properties of 7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;hydrobromide?
7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;hydrobromide has a molecular weight of 432.36 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;hydrobromide is sourced from PubChem (CID 126958335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).