(2-amino-2-sulfanylideneethyl) 2-(1,3-oxazolidin-2-yl)propanoate

C8H14N2O3S — CID 57187605

IUPAC(2-amino-2-sulfanylideneethyl) 2-(1,3-oxazolidin-2-yl)propanoate
SMILESCC(C(=O)OCC(N)=S)C1NCCO1
InChIInChI=1S/C8H14N2O3S/c1-5(7-10-2-3-12-7)8(11)13-4-6(9)14/h5,7,10H,2-4H2,1H3,(H2,9,14)
InChIKeyFTGGEUJZMYRZRA-UHFFFAOYSA-N
MW218.28 g/mol
LogP-0.60
Rot. Bonds4

About (2-amino-2-sulfanylideneethyl) 2-(1,3-oxazolidin-2-yl)propanoate

(2-amino-2-sulfanylideneethyl) 2-(1,3-oxazolidin-2-yl)propanoate (PubChem CID 57187605) has the molecular formula C8H14N2O3S and a molecular weight of 218.28 g/mol. Its IUPAC name is (2-amino-2-sulfanylideneethyl) 2-(1,3-oxazolidin-2-yl)propanoate.

Molecular Properties

Compound Name(2-amino-2-sulfanylideneethyl) 2-(1,3-oxazolidin-2-yl)propanoate
PubChem CID57187605
Molecular FormulaC8H14N2O3S
Molecular Weight218.28 g/mol
Exact Mass218.07
IUPAC Name(2-amino-2-sulfanylideneethyl) 2-(1,3-oxazolidin-2-yl)propanoate
SMILESCC(C(=O)OCC(N)=S)C1NCCO1
InChIInChI=1S/C8H14N2O3S/c1-5(7-10-2-3-12-7)8(11)13-4-6(9)14/h5,7,10H,2-4H2,1H3,(H2,9,14)
InChIKeyFTGGEUJZMYRZRA-UHFFFAOYSA-N
XLogP-0.60
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(1,3-oxazolidin-2-yl)propanoate
CID 70600522

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-sulfanylideneethyl) 2-(1,3-oxazolidin-2-yl)propanoate?
The IUPAC name of (2-amino-2-sulfanylideneethyl) 2-(1,3-oxazolidin-2-yl)propanoate (CID 57187605) is (2-amino-2-sulfanylideneethyl) 2-(1,3-oxazolidin-2-yl)propanoate.
What is the SMILES notation for (2-amino-2-sulfanylideneethyl) 2-(1,3-oxazolidin-2-yl)propanoate?
The canonical SMILES for (2-amino-2-sulfanylideneethyl) 2-(1,3-oxazolidin-2-yl)propanoate is CC(C(=O)OCC(N)=S)C1NCCO1.
What is the InChIKey of (2-amino-2-sulfanylideneethyl) 2-(1,3-oxazolidin-2-yl)propanoate?
The InChIKey is FTGGEUJZMYRZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3S/c1-5(7-10-2-3-12-7)8(11)13-4-6(9)14/h5,7,10H,2-4H2,1H3,(H2,9,14).
What are the key properties of (2-amino-2-sulfanylideneethyl) 2-(1,3-oxazolidin-2-yl)propanoate?
(2-amino-2-sulfanylideneethyl) 2-(1,3-oxazolidin-2-yl)propanoate has a molecular weight of 218.28 g/mol, XLogP of -0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-sulfanylideneethyl) 2-(1,3-oxazolidin-2-yl)propanoate is sourced from PubChem (CID 57187605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).