ethyl 5-propan-2-yl-1,3,4-thiadiazole-2-carboxylate

C8H12N2O2S — CID 59459549

IUPACethyl 5-propan-2-yl-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(C(C)C)s1
InChIInChI=1S/C8H12N2O2S/c1-4-12-8(11)7-10-9-6(13-7)5(2)3/h5H,4H2,1-3H3
InChIKeyZTTMTGYJLPUEIX-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.84
Rot. Bonds3

About ethyl 5-propan-2-yl-1,3,4-thiadiazole-2-carboxylate

ethyl 5-propan-2-yl-1,3,4-thiadiazole-2-carboxylate (PubChem CID 59459549) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is ethyl 5-propan-2-yl-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-propan-2-yl-1,3,4-thiadiazole-2-carboxylate
PubChem CID59459549
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Nameethyl 5-propan-2-yl-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(C(C)C)s1
InChIInChI=1S/C8H12N2O2S/c1-4-12-8(11)7-10-9-6(13-7)5(2)3/h5H,4H2,1-3H3
InChIKeyZTTMTGYJLPUEIX-UHFFFAOYSA-N
XLogP1.84
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(aminomethyl)-1,3,4-thiadiazole-2-carboxylate;hydrochloride
CID 146082356
ethyl 5-(1-ethoxypropan-2-yloxy)-1,3,4-thiadiazole-2-carboxylate
CID 103487209
ethyl 3-oxo-3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoate
CID 666246
ethyl 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4-thiadiazole-2-carboxylate
CID 80605209
ethyl 5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazole-2-carboxylate
CID 80604960
ethyl 2-propan-2-yl-5-sulfanyl-1,3-thiazole-4-carboxylate
CID 82368639
ethyl 5-(3-propan-2-ylphenoxy)-1,3,4-thiadiazole-2-carboxylate
CID 80613132
ethyl 5-pent-1-ynyl-1,3,4-thiadiazole-2-carboxylate
CID 90325889
ethyl 5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazole-2-carboxylate
CID 80613049
ethyl 5-[2-(2-methoxyethoxy)ethoxy]-1,3,4-thiadiazole-2-carboxylate
CID 113426788
ethane;ethyl 4-propan-2-yl-1,3-thiazole-2-carboxylate
CID 143401318
ethyl 2-[(2S)-1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]sulfanylacetate
CID 7121062

Frequently Asked Questions

What is the IUPAC name of ethyl 5-propan-2-yl-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl 5-propan-2-yl-1,3,4-thiadiazole-2-carboxylate (CID 59459549) is ethyl 5-propan-2-yl-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-propan-2-yl-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-propan-2-yl-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nnc(C(C)C)s1.
What is the InChIKey of ethyl 5-propan-2-yl-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is ZTTMTGYJLPUEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-4-12-8(11)7-10-9-6(13-7)5(2)3/h5H,4H2,1-3H3.
What are the key properties of ethyl 5-propan-2-yl-1,3,4-thiadiazole-2-carboxylate?
ethyl 5-propan-2-yl-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 200.26 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-propan-2-yl-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 59459549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).