ethyl 5-(acetamidomethyl)-1,3,4-thiadiazole-2-carboxylate

C8H11N3O3S — CID 131742791

IUPACethyl 5-(acetamidomethyl)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(CNC(C)=O)s1
InChIInChI=1S/C8H11N3O3S/c1-3-14-8(13)7-11-10-6(15-7)4-9-5(2)12/h3-4H2,1-2H3,(H,9,12)
InChIKeyCEWOQTQZIXPIRQ-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.35
Rot. Bonds4

About ethyl 5-(acetamidomethyl)-1,3,4-thiadiazole-2-carboxylate

ethyl 5-(acetamidomethyl)-1,3,4-thiadiazole-2-carboxylate (PubChem CID 131742791) has the molecular formula C8H11N3O3S and a molecular weight of 229.26 g/mol. Its IUPAC name is ethyl 5-(acetamidomethyl)-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(acetamidomethyl)-1,3,4-thiadiazole-2-carboxylate
PubChem CID131742791
Molecular FormulaC8H11N3O3S
Molecular Weight229.26 g/mol
Exact Mass229.05
IUPAC Nameethyl 5-(acetamidomethyl)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(CNC(C)=O)s1
InChIInChI=1S/C8H11N3O3S/c1-3-14-8(13)7-11-10-6(15-7)4-9-5(2)12/h3-4H2,1-2H3,(H,9,12)
InChIKeyCEWOQTQZIXPIRQ-UHFFFAOYSA-N
XLogP0.35
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(acetamidomethyl)-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(acetamidomethyl)-1,3,4-thiadiazole-2-carboxylate (CID 131742791) is ethyl 5-(acetamidomethyl)-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(acetamidomethyl)-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(acetamidomethyl)-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nnc(CNC(C)=O)s1.
What is the InChIKey of ethyl 5-(acetamidomethyl)-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is CEWOQTQZIXPIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3S/c1-3-14-8(13)7-11-10-6(15-7)4-9-5(2)12/h3-4H2,1-2H3,(H,9,12).
What are the key properties of ethyl 5-(acetamidomethyl)-1,3,4-thiadiazole-2-carboxylate?
ethyl 5-(acetamidomethyl)-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 229.26 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(acetamidomethyl)-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 131742791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).