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

C15H17N3O5S2 — CID 3342372

IUPACethyl 2-[[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1nnc(CCS(=O)(=O)c2ccc(C)cc2)s1
InChIInChI=1S/C15H17N3O5S2/c1-3-23-14(20)13(19)16-15-18-17-12(24-15)8-9-25(21,22)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,16,18,19)
InChIKeyOATKRRHCDJNRFS-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.36
Rot. Bonds6

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

ethyl 2-[[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate (PubChem CID 3342372) has the molecular formula C15H17N3O5S2 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl 2-[[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
PubChem CID3342372
Molecular FormulaC15H17N3O5S2
Molecular Weight383.45 g/mol
Exact Mass383.06
IUPAC Nameethyl 2-[[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1nnc(CCS(=O)(=O)c2ccc(C)cc2)s1
InChIInChI=1S/C15H17N3O5S2/c1-3-23-14(20)13(19)16-15-18-17-12(24-15)8-9-25(21,22)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,16,18,19)
InChIKeyOATKRRHCDJNRFS-UHFFFAOYSA-N
XLogP1.36
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)sulfanyl-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3491218
N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]oxolane-2-carboxamide
CID 650587
2-(3-methylphenoxy)-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 1440651
3-fluoro-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1440659
N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]-2-naphthalen-2-yloxyacetamide
CID 1440667
N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfonylacetamide
CID 6493240
ethyl 2-[[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
CID 3158223
N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17193287
(2R)-1-N-cyclohexyl-2-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 25411512
1-[[(4-methylphenyl)sulfonylamino]methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 19133972
ethyl N-(5-butyl-1,3,4-thiadiazol-2-yl)carbamate
CID 121088928
N-[5-[2-(2,5-dichlorophenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 3127835

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate (CID 3342372) is ethyl 2-[[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate is CCOC(=O)C(=O)Nc1nnc(CCS(=O)(=O)c2ccc(C)cc2)s1.
What is the InChIKey of ethyl 2-[[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate?
The InChIKey is OATKRRHCDJNRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5S2/c1-3-23-14(20)13(19)16-15-18-17-12(24-15)8-9-25(21,22)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,16,18,19).
What are the key properties of ethyl 2-[[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate?
ethyl 2-[[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate has a molecular weight of 383.45 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate is sourced from PubChem (CID 3342372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).