ethyl 2-(2-ethoxy-1-formamido-2-oxoethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate

C13H22N2O5S — CID 504548

IUPACethyl 2-(2-ethoxy-1-formamido-2-oxoethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)C(NC=O)C1NC(C(=O)OCC)C(C)(C)S1
InChIInChI=1S/C13H22N2O5S/c1-5-19-11(17)8(14-7-16)10-15-9(12(18)20-6-2)13(3,4)21-10/h7-10,15H,5-6H2,1-4H3,(H,14,16)
InChIKeyMXIQGNBBQIJFIZ-UHFFFAOYSA-N
MW318.40 g/mol
LogP0.04
Rot. Bonds7

About ethyl 2-(2-ethoxy-1-formamido-2-oxoethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate

ethyl 2-(2-ethoxy-1-formamido-2-oxoethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate (PubChem CID 504548) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is ethyl 2-(2-ethoxy-1-formamido-2-oxoethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-ethoxy-1-formamido-2-oxoethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
PubChem CID504548
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Nameethyl 2-(2-ethoxy-1-formamido-2-oxoethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)C(NC=O)C1NC(C(=O)OCC)C(C)(C)S1
InChIInChI=1S/C13H22N2O5S/c1-5-19-11(17)8(14-7-16)10-15-9(12(18)20-6-2)13(3,4)21-10/h7-10,15H,5-6H2,1-4H3,(H,14,16)
InChIKeyMXIQGNBBQIJFIZ-UHFFFAOYSA-N
XLogP0.04
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dipropyl (7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
CID 24747497
Penicilloic acid
CID 52921568
dipropyl (3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
CID 90148313
Dipropyl 2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
CID 73757616
tert-butyl 2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]acetate
CID 10268430
Methyl 6-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 21362409
(2R,4S)-2-[(R)-carboxy-(propanoylamino)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 24880021
(2R,4S)-2-[(1R)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 139030335
Methyl 2-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazolidine-4-carboxylate
CID 85257744
[(R)-carboxy (formamido)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 176514616
Methyl 2-[(2,2-dimethyl-1,3-thiazolidine-4-carbonyl)amino]acetate
CID 272733
Methyl 2-[(2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl)amino]acetate
CID 272756

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethoxy-1-formamido-2-oxoethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of ethyl 2-(2-ethoxy-1-formamido-2-oxoethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate (CID 504548) is ethyl 2-(2-ethoxy-1-formamido-2-oxoethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for ethyl 2-(2-ethoxy-1-formamido-2-oxoethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for ethyl 2-(2-ethoxy-1-formamido-2-oxoethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate is CCOC(=O)C(NC=O)C1NC(C(=O)OCC)C(C)(C)S1.
What is the InChIKey of ethyl 2-(2-ethoxy-1-formamido-2-oxoethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is MXIQGNBBQIJFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-5-19-11(17)8(14-7-16)10-15-9(12(18)20-6-2)13(3,4)21-10/h7-10,15H,5-6H2,1-4H3,(H,14,16).
What are the key properties of ethyl 2-(2-ethoxy-1-formamido-2-oxoethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate?
ethyl 2-(2-ethoxy-1-formamido-2-oxoethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 0.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethoxy-1-formamido-2-oxoethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 504548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).