ethyl 2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate

C9H13N3O4S — CID 21458503

IUPACethyl 2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate
SMILESCCOC(=O)Cc1nsc(NC(=O)OCC)n1
InChIInChI=1S/C9H13N3O4S/c1-3-15-7(13)5-6-10-8(17-12-6)11-9(14)16-4-2/h3-5H2,1-2H3,(H,10,11,12,14)
InChIKeyQQCRFPIUUUANCE-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.21
Rot. Bonds5

About ethyl 2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate

ethyl 2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate (PubChem CID 21458503) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is ethyl 2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate
PubChem CID21458503
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Nameethyl 2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate
SMILESCCOC(=O)Cc1nsc(NC(=O)OCC)n1
InChIInChI=1S/C9H13N3O4S/c1-3-15-7(13)5-6-10-8(17-12-6)11-9(14)16-4-2/h3-5H2,1-2H3,(H,10,11,12,14)
InChIKeyQQCRFPIUUUANCE-UHFFFAOYSA-N
XLogP1.21
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 ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate (CID 21458503) is ethyl 2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate is CCOC(=O)Cc1nsc(NC(=O)OCC)n1.
What is the InChIKey of ethyl 2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate?
The InChIKey is QQCRFPIUUUANCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-3-15-7(13)5-6-10-8(17-12-6)11-9(14)16-4-2/h3-5H2,1-2H3,(H,10,11,12,14).
What are the key properties of ethyl 2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate?
ethyl 2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate has a molecular weight of 259.29 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate is sourced from PubChem (CID 21458503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).