ethyl 2-oxo-2-[(2-oxothiolan-3-yl)amino]acetate

C8H11NO4S — CID 3136361

IUPACethyl 2-oxo-2-[(2-oxothiolan-3-yl)amino]acetate
SMILESCCOC(=O)C(=O)NC1CCSC1=O
InChIInChI=1S/C8H11NO4S/c1-2-13-7(11)6(10)9-5-3-4-14-8(5)12/h5H,2-4H2,1H3,(H,9,10)
InChIKeyRWJLXVIKSKTOGN-UHFFFAOYSA-N
MW217.25 g/mol
LogP-0.30
Rot. Bonds2

About ethyl 2-oxo-2-[(2-oxothiolan-3-yl)amino]acetate

ethyl 2-oxo-2-[(2-oxothiolan-3-yl)amino]acetate (PubChem CID 3136361) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is ethyl 2-oxo-2-[(2-oxothiolan-3-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-[(2-oxothiolan-3-yl)amino]acetate
PubChem CID3136361
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Nameethyl 2-oxo-2-[(2-oxothiolan-3-yl)amino]acetate
SMILESCCOC(=O)C(=O)NC1CCSC1=O
InChIInChI=1S/C8H11NO4S/c1-2-13-7(11)6(10)9-5-3-4-14-8(5)12/h5H,2-4H2,1H3,(H,9,10)
InChIKeyRWJLXVIKSKTOGN-UHFFFAOYSA-N
XLogP-0.30
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-oxo-2-[(2-oxothiolan-3-yl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,S-Diacetyl-L-cysteine methyl ester
CID 88148
2-ethoxy-N-(2-oxotetrahydrothiophen-3-yl)acetamide
CID 655601
(4-Acetamidothiolan-3-yl) acetate
CID 2865112
Methyl 2-[(2-methoxy-2-oxoacetyl)amino]-4-methylsulfanylbutanoate
CID 44322884
pivaloyl-S-(N'-acetylalanyl)-cysteine ethyl ester
CID 164458
S,N-diacetylcysteine monoethyl ester
CID 9837558
N-acetyl-L-methionine ethyl ester
CID 7018240
Ethyl [(1,1-dioxidotetrahydrothiophen-3-yl)amino](oxo)acetate
CID 3155827
2-Acetamido-3-(acetylthio)propanoic acid, methyl ester
CID 536689
Ethyl N-acetylmethioninate
CID 589301
n,s-Dipropionyl cysteine ethyl ester
CID 11499902
methyl N,S-diacetylcysteinate-2-d
CID 134688971

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-[(2-oxothiolan-3-yl)amino]acetate?
The IUPAC name of ethyl 2-oxo-2-[(2-oxothiolan-3-yl)amino]acetate (CID 3136361) is ethyl 2-oxo-2-[(2-oxothiolan-3-yl)amino]acetate.
What is the SMILES notation for ethyl 2-oxo-2-[(2-oxothiolan-3-yl)amino]acetate?
The canonical SMILES for ethyl 2-oxo-2-[(2-oxothiolan-3-yl)amino]acetate is CCOC(=O)C(=O)NC1CCSC1=O.
What is the InChIKey of ethyl 2-oxo-2-[(2-oxothiolan-3-yl)amino]acetate?
The InChIKey is RWJLXVIKSKTOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S/c1-2-13-7(11)6(10)9-5-3-4-14-8(5)12/h5H,2-4H2,1H3,(H,9,10).
What are the key properties of ethyl 2-oxo-2-[(2-oxothiolan-3-yl)amino]acetate?
ethyl 2-oxo-2-[(2-oxothiolan-3-yl)amino]acetate has a molecular weight of 217.25 g/mol, XLogP of -0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-[(2-oxothiolan-3-yl)amino]acetate is sourced from PubChem (CID 3136361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).