[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate

C17H21N3O5S — CID 8535714

IUPAC[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)c2snnc2CC)cc1OCC
InChIInChI=1S/C17H21N3O5S/c1-4-12-16(26-20-19-12)17(22)25-10-15(21)18-11-7-8-13(23-5-2)14(9-11)24-6-3/h7-9H,4-6,10H2,1-3H3,(H,18,21)
InChIKeyJTOQSVHTWPQCCQ-UHFFFAOYSA-N
MW379.44 g/mol
LogP2.69
Rot. Bonds9

About [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate

[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate (PubChem CID 8535714) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate.

Molecular Properties

Compound Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
PubChem CID8535714
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)c2snnc2CC)cc1OCC
InChIInChI=1S/C17H21N3O5S/c1-4-12-16(26-20-19-12)17(22)25-10-15(21)18-11-7-8-13(23-5-2)14(9-11)24-6-3/h7-9H,4-6,10H2,1-3H3,(H,18,21)
InChIKeyJTOQSVHTWPQCCQ-UHFFFAOYSA-N
XLogP2.69
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 8535641
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 8534701
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 55394303
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 30028812
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 4-ethylthiadiazole-5-carboxylate
CID 8536128
[2-(3,4-diethoxyanilino)-2-oxoethyl] 5-sulfamoyl-1,3-thiazole-4-carboxylate
CID 75455901
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 55394390
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7487592
[2-(4-acetamidophenyl)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 8535449
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8709525
[2-(4-ethylanilino)-2-oxoethyl] 4-methylthiadiazole-5-carboxylate
CID 7576923
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796100

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate (CID 8535714) is [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate.
What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate is CCOc1ccc(NC(=O)COC(=O)c2snnc2CC)cc1OCC.
What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
The InChIKey is JTOQSVHTWPQCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-4-12-16(26-20-19-12)17(22)25-10-15(21)18-11-7-8-13(23-5-2)14(9-11)24-6-3/h7-9H,4-6,10H2,1-3H3,(H,18,21).
What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate has a molecular weight of 379.44 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate is sourced from PubChem (CID 8535714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).