N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-ethyl-4-methyl-1,3-thiazolidin-2-imine

C15H19BrN2OS — CID 136716850

IUPACN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-ethyl-4-methyl-1,3-thiazolidin-2-imine
SMILESCCC1(C)CS/C(=N\Cc2cc(Br)cc3c2OCC3)N1
InChIInChI=1S/C15H19BrN2OS/c1-3-15(2)9-20-14(18-15)17-8-11-7-12(16)6-10-4-5-19-13(10)11/h6-7H,3-5,8-9H2,1-2H3,(H,17,18)
InChIKeyQHOPNXIUDFRMQO-UHFFFAOYSA-N
MW355.30 g/mol
LogP3.75
Rot. Bonds3

About N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-ethyl-4-methyl-1,3-thiazolidin-2-imine

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-ethyl-4-methyl-1,3-thiazolidin-2-imine (PubChem CID 136716850) has the molecular formula C15H19BrN2OS and a molecular weight of 355.30 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-ethyl-4-methyl-1,3-thiazolidin-2-imine.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-ethyl-4-methyl-1,3-thiazolidin-2-imine
PubChem CID136716850
Molecular FormulaC15H19BrN2OS
Molecular Weight355.30 g/mol
Exact Mass354.04
IUPAC NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-ethyl-4-methyl-1,3-thiazolidin-2-imine
SMILESCCC1(C)CS/C(=N\Cc2cc(Br)cc3c2OCC3)N1
InChIInChI=1S/C15H19BrN2OS/c1-3-15(2)9-20-14(18-15)17-8-11-7-12(16)6-10-4-5-19-13(10)11/h6-7H,3-5,8-9H2,1-2H3,(H,17,18)
InChIKeyQHOPNXIUDFRMQO-UHFFFAOYSA-N
XLogP3.75
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

7-(azidomethyl)-5-bromo-2,3-dihydro-1-benzofuran
CID 22930437
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethylpentane-2,3-diol
CID 103449362
4-ethyl-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-methyl-1,3-thiazolidin-2-imine
CID 136993610
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-N-ethylpiperidin-4-amine
CID 104703007
3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methyloxolan-3-amine
CID 114535376
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethyl-3-methoxypentan-2-one
CID 116747601
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine
CID 104702120
N-[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethyl]-2-methylpropan-2-amine
CID 113403564
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one
CID 115796917
1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 116576152
5-bromo-7-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzofuran
CID 116540377
(1R)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)propan-1-ol
CID 104545355

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-ethyl-4-methyl-1,3-thiazolidin-2-imine?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-ethyl-4-methyl-1,3-thiazolidin-2-imine (CID 136716850) is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-ethyl-4-methyl-1,3-thiazolidin-2-imine.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-ethyl-4-methyl-1,3-thiazolidin-2-imine?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-ethyl-4-methyl-1,3-thiazolidin-2-imine is CCC1(C)CS/C(=N\Cc2cc(Br)cc3c2OCC3)N1.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-ethyl-4-methyl-1,3-thiazolidin-2-imine?
The InChIKey is QHOPNXIUDFRMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2OS/c1-3-15(2)9-20-14(18-15)17-8-11-7-12(16)6-10-4-5-19-13(10)11/h6-7H,3-5,8-9H2,1-2H3,(H,17,18).
What are the key properties of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-ethyl-4-methyl-1,3-thiazolidin-2-imine?
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-ethyl-4-methyl-1,3-thiazolidin-2-imine has a molecular weight of 355.30 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-ethyl-4-methyl-1,3-thiazolidin-2-imine is sourced from PubChem (CID 136716850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).