ethyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate

C9H14N2O3S — CID 106380668

IUPACethyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate
SMILESCCOC(=O)CCNCc1csc(=O)[nH]1
InChIInChI=1S/C9H14N2O3S/c1-2-14-8(12)3-4-10-5-7-6-15-9(13)11-7/h6,10H,2-5H2,1H3,(H,11,13)
InChIKeyGSMXGORDQXTBPP-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.48
Rot. Bonds6

About ethyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate

ethyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate (PubChem CID 106380668) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is ethyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate
PubChem CID106380668
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Nameethyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate
SMILESCCOC(=O)CCNCc1csc(=O)[nH]1
InChIInChI=1S/C9H14N2O3S/c1-2-14-8(12)3-4-10-5-7-6-15-9(13)11-7/h6,10H,2-5H2,1H3,(H,11,13)
InChIKeyGSMXGORDQXTBPP-UHFFFAOYSA-N
XLogP0.48
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate?
The IUPAC name of ethyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate (CID 106380668) is ethyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate.
What is the SMILES notation for ethyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate?
The canonical SMILES for ethyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate is CCOC(=O)CCNCc1csc(=O)[nH]1.
What is the InChIKey of ethyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate?
The InChIKey is GSMXGORDQXTBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-2-14-8(12)3-4-10-5-7-6-15-9(13)11-7/h6,10H,2-5H2,1H3,(H,11,13).
What are the key properties of ethyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate?
ethyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate has a molecular weight of 230.29 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate is sourced from PubChem (CID 106380668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).