ethyl 2-[[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate

C9H13N3O4S — CID 3158223

IUPACethyl 2-[[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
SMILESCCOCc1nnc(NC(=O)C(=O)OCC)s1
InChIInChI=1S/C9H13N3O4S/c1-3-15-5-6-11-12-9(17-6)10-7(13)8(14)16-4-2/h3-5H2,1-2H3,(H,10,12,13)
InChIKeyKNBPWHMNYNLSLE-UHFFFAOYSA-N
MW259.29 g/mol
LogP0.58
Rot. Bonds5

About ethyl 2-[[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate

ethyl 2-[[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate (PubChem CID 3158223) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is ethyl 2-[[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
PubChem CID3158223
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Nameethyl 2-[[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
SMILESCCOCc1nnc(NC(=O)C(=O)OCC)s1
InChIInChI=1S/C9H13N3O4S/c1-3-15-5-6-11-12-9(17-6)10-7(13)8(14)16-4-2/h3-5H2,1-2H3,(H,10,12,13)
InChIKeyKNBPWHMNYNLSLE-UHFFFAOYSA-N
XLogP0.58
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetic acid
CID 56920152
ethyl 2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate
CID 2780200
(3S)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9401919
ethyl 2-[[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
CID 3342372
ethyl N-(5-butyl-1,3,4-thiadiazol-2-yl)carbamate
CID 121088928
N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfonylacetamide
CID 6493240
N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 6501018
(2S)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenoxybutanamide
CID 7263150
5-acetyl-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]thiophene-3-carboxamide
CID 46964256
(2R)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenyl-2-phenylsulfanylacetamide
CID 2202698
(2S)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenyl-2-phenylsulfanylacetamide
CID 2202699
N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-2-methoxypyridine-4-carboxamide
CID 16673376

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate (CID 3158223) is ethyl 2-[[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate is CCOCc1nnc(NC(=O)C(=O)OCC)s1.
What is the InChIKey of ethyl 2-[[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate?
The InChIKey is KNBPWHMNYNLSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-3-15-5-6-11-12-9(17-6)10-7(13)8(14)16-4-2/h3-5H2,1-2H3,(H,10,12,13).
What are the key properties of ethyl 2-[[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate?
ethyl 2-[[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate has a molecular weight of 259.29 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate is sourced from PubChem (CID 3158223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).