3-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]-4,5-dimethyl-1,3-thiazol-2-imine;hydrobromide

C15H19BrN2O3S — CID 66858466

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]-4,5-dimethyl-1,3-thiazol-2-imine;hydrobromide
SMILESBr.[H]/N=c1\sc(C)c(C)n1CCOc1cccc2c1OCCO2
InChIInChI=1S/C15H18N2O3S.BrH/c1-10-11(2)21-15(16)17(10)6-7-18-12-4-3-5-13-14(12)20-9-8-19-13;/h3-5,16H,6-9H2,1-2H3;1H/b16-15-;
InChIKeyIQFRRPVEIXUUJJ-YFKNTREVSA-N
MW387.30 g/mol
LogP3.07
Rot. Bonds4

About 3-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]-4,5-dimethyl-1,3-thiazol-2-imine;hydrobromide

3-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]-4,5-dimethyl-1,3-thiazol-2-imine;hydrobromide (PubChem CID 66858466) has the molecular formula C15H19BrN2O3S and a molecular weight of 387.30 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]-4,5-dimethyl-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]-4,5-dimethyl-1,3-thiazol-2-imine;hydrobromide
PubChem CID66858466
Molecular FormulaC15H19BrN2O3S
Molecular Weight387.30 g/mol
Exact Mass386.03
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]-4,5-dimethyl-1,3-thiazol-2-imine;hydrobromide
SMILESBr.[H]/N=c1\sc(C)c(C)n1CCOc1cccc2c1OCCO2
InChIInChI=1S/C15H18N2O3S.BrH/c1-10-11(2)21-15(16)17(10)6-7-18-12-4-3-5-13-14(12)20-9-8-19-13;/h3-5,16H,6-9H2,1-2H3;1H/b16-15-;
InChIKeyIQFRRPVEIXUUJJ-YFKNTREVSA-N
XLogP3.07
TPSA56.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.30
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)propyl]isoindole-1,3-dione
CID 70118493
2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl methanesulfonate
CID 87870295
3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-ethylpropan-1-amine chloride
CID 21228871
5-[2-(2,2-difluoroethoxy)ethoxy]-2,3-dihydro-1,4-benzodioxine
CID 99827780
N-[[1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-yl]methyl]-2,5-dimethylthiophene-3-sulfonamide
CID 71151397
N-[1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]-3-methylbenzenesulfonamide
CID 71151728
2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-methylpropanenitrile
CID 121002738
N-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethanamine;hydrochloride
CID 122199548
[(2S)-3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 7372980
4-chloro-N-[1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]benzenesulfonamide
CID 71151710
(2S)-1-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-3-(propan-2-ylamino)propan-2-ol
CID 7372981
4-(2-butan-2-yloxyethoxy)-1,3-benzodioxole
CID 22974648

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]-4,5-dimethyl-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]-4,5-dimethyl-1,3-thiazol-2-imine;hydrobromide (CID 66858466) is 3-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]-4,5-dimethyl-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]-4,5-dimethyl-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]-4,5-dimethyl-1,3-thiazol-2-imine;hydrobromide is Br.[H]/N=c1\sc(C)c(C)n1CCOc1cccc2c1OCCO2.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]-4,5-dimethyl-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is IQFRRPVEIXUUJJ-YFKNTREVSA-N. The full InChI is InChI=1S/C15H18N2O3S.BrH/c1-10-11(2)21-15(16)17(10)6-7-18-12-4-3-5-13-14(12)20-9-8-19-13;/h3-5,16H,6-9H2,1-2H3;1H/b16-15-;.
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]-4,5-dimethyl-1,3-thiazol-2-imine;hydrobromide?
3-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]-4,5-dimethyl-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 387.30 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]-4,5-dimethyl-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 66858466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).