ethyl acetate;methanol;N-methylethanimine;1-(2-methyl-1,3-thiazolidin-4-yl)ethanone

C16H38N2O6S — CID 158248723

IUPACethyl acetate;methanol;N-methylethanimine;1-(2-methyl-1,3-thiazolidin-4-yl)ethanone
SMILESC/C=N/C.CC(=O)C1CSC(C)N1.CCOC(C)=O.CO.CO.CO
InChIInChI=1S/C6H11NOS.C4H8O2.C3H7N.3CH4O/c1-4(8)6-3-9-5(2)7-6;1-3-6-4(2)5;1-3-4-2;3*1-2/h5-7H,3H2,1-2H3;3H2,1-2H3;3H,1-2H3;3*2H,1H3/b;;4-3+;;;
InChIKeyGGLFYEISGPCCKB-JUIPNNLMSA-N
MW386.56 g/mol
LogP0.73
Rot. Bonds2

About ethyl acetate;methanol;N-methylethanimine;1-(2-methyl-1,3-thiazolidin-4-yl)ethanone

ethyl acetate;methanol;N-methylethanimine;1-(2-methyl-1,3-thiazolidin-4-yl)ethanone (PubChem CID 158248723) has the molecular formula C16H38N2O6S and a molecular weight of 386.56 g/mol. Its IUPAC name is ethyl acetate;methanol;N-methylethanimine;1-(2-methyl-1,3-thiazolidin-4-yl)ethanone.

Molecular Properties

Compound Nameethyl acetate;methanol;N-methylethanimine;1-(2-methyl-1,3-thiazolidin-4-yl)ethanone
PubChem CID158248723
Molecular FormulaC16H38N2O6S
Molecular Weight386.56 g/mol
Exact Mass386.25
IUPAC Nameethyl acetate;methanol;N-methylethanimine;1-(2-methyl-1,3-thiazolidin-4-yl)ethanone
SMILESC/C=N/C.CC(=O)C1CSC(C)N1.CCOC(C)=O.CO.CO.CO
InChIInChI=1S/C6H11NOS.C4H8O2.C3H7N.3CH4O/c1-4(8)6-3-9-5(2)7-6;1-3-6-4(2)5;1-3-4-2;3*1-2/h5-7H,3H2,1-2H3;3H2,1-2H3;3H,1-2H3;3*2H,1H3/b;;4-3+;;;
InChIKeyGGLFYEISGPCCKB-JUIPNNLMSA-N
XLogP0.73
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1,3-thiazolidine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of ethyl acetate;methanol;N-methylethanimine;1-(2-methyl-1,3-thiazolidin-4-yl)ethanone?
The IUPAC name of ethyl acetate;methanol;N-methylethanimine;1-(2-methyl-1,3-thiazolidin-4-yl)ethanone (CID 158248723) is ethyl acetate;methanol;N-methylethanimine;1-(2-methyl-1,3-thiazolidin-4-yl)ethanone.
What is the SMILES notation for ethyl acetate;methanol;N-methylethanimine;1-(2-methyl-1,3-thiazolidin-4-yl)ethanone?
The canonical SMILES for ethyl acetate;methanol;N-methylethanimine;1-(2-methyl-1,3-thiazolidin-4-yl)ethanone is C/C=N/C.CC(=O)C1CSC(C)N1.CCOC(C)=O.CO.CO.CO.
What is the InChIKey of ethyl acetate;methanol;N-methylethanimine;1-(2-methyl-1,3-thiazolidin-4-yl)ethanone?
The InChIKey is GGLFYEISGPCCKB-JUIPNNLMSA-N. The full InChI is InChI=1S/C6H11NOS.C4H8O2.C3H7N.3CH4O/c1-4(8)6-3-9-5(2)7-6;1-3-6-4(2)5;1-3-4-2;3*1-2/h5-7H,3H2,1-2H3;3H2,1-2H3;3H,1-2H3;3*2H,1H3/b;;4-3+;;;.
What are the key properties of ethyl acetate;methanol;N-methylethanimine;1-(2-methyl-1,3-thiazolidin-4-yl)ethanone?
ethyl acetate;methanol;N-methylethanimine;1-(2-methyl-1,3-thiazolidin-4-yl)ethanone has a molecular weight of 386.56 g/mol, XLogP of 0.73, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;methanol;N-methylethanimine;1-(2-methyl-1,3-thiazolidin-4-yl)ethanone is sourced from PubChem (CID 158248723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).