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

C10H14N2O4S — CID 106379554

IUPACethyl 4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate
SMILESCCOC(=O)CCC(=O)NCc1csc(=O)[nH]1
InChIInChI=1S/C10H14N2O4S/c1-2-16-9(14)4-3-8(13)11-5-7-6-17-10(15)12-7/h6H,2-5H2,1H3,(H,11,13)(H,12,15)
InChIKeyOKSJDMCZNOCQLL-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.40
Rot. Bonds6

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

ethyl 4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate (PubChem CID 106379554) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is ethyl 4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate
PubChem CID106379554
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Nameethyl 4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate
SMILESCCOC(=O)CCC(=O)NCc1csc(=O)[nH]1
InChIInChI=1S/C10H14N2O4S/c1-2-16-9(14)4-3-8(13)11-5-7-6-17-10(15)12-7/h6H,2-5H2,1H3,(H,11,13)(H,12,15)
InChIKeyOKSJDMCZNOCQLL-UHFFFAOYSA-N
XLogP0.40
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate?
The IUPAC name of ethyl 4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate (CID 106379554) is ethyl 4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate is CCOC(=O)CCC(=O)NCc1csc(=O)[nH]1.
What is the InChIKey of ethyl 4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate?
The InChIKey is OKSJDMCZNOCQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-2-16-9(14)4-3-8(13)11-5-7-6-17-10(15)12-7/h6H,2-5H2,1H3,(H,11,13)(H,12,15).
What are the key properties of ethyl 4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate?
ethyl 4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate has a molecular weight of 258.30 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate is sourced from PubChem (CID 106379554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).