ethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanopropanoate

C12H17N3O2S — CID 113428133

IUPACethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanopropanoate
SMILESCCOC(=O)C(C)(C#N)c1nc(C(C)(C)C)ns1
InChIInChI=1S/C12H17N3O2S/c1-6-17-10(16)12(5,7-13)9-14-8(15-18-9)11(2,3)4/h6H2,1-5H3
InChIKeyURUUDTWNOIAJDK-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.18
Rot. Bonds3

About ethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanopropanoate

ethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanopropanoate (PubChem CID 113428133) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is ethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanopropanoate.

Molecular Properties

Compound Nameethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanopropanoate
PubChem CID113428133
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Nameethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanopropanoate
SMILESCCOC(=O)C(C)(C#N)c1nc(C(C)(C)C)ns1
InChIInChI=1S/C12H17N3O2S/c1-6-17-10(16)12(5,7-13)9-14-8(15-18-9)11(2,3)4/h6H2,1-5H3
InChIKeyURUUDTWNOIAJDK-UHFFFAOYSA-N
XLogP2.18
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-cyano-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoate
CID 114788106
ethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanoacetate
CID 104571473
ethyl 2-(5-chloropyrimidin-2-yl)-2-cyanopropanoate
CID 104572337
ethyl 2-cyano-2-pyridin-4-ylpropanoate
CID 12758197
ethyl 2-cyano-2-(5-fluoro-2-pyridinyl)propanoate
CID 104572268
ethyl 2-cyano-2-[4-(trifluoromethyl)-2-pyridinyl]propanoate
CID 104572310
ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetate
CID 107306328
ethyl 2-(5-bromo-2-pyridinyl)-2-cyanopropanoate
CID 104572258
ethyl 2-(3-benzoylphenyl)-2-cyanopropanoate
CID 20532025
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 2-amino-2-methylbutanoate;hydrochloride
CID 175342051
3-[5-chloro-2-(2-cyano-1-ethoxy-1-oxopropan-2-yl)-3-ethylphenyl]prop-2-ynoic acid
CID 68850750

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanopropanoate?
The IUPAC name of ethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanopropanoate (CID 113428133) is ethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanopropanoate.
What is the SMILES notation for ethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanopropanoate?
The canonical SMILES for ethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanopropanoate is CCOC(=O)C(C)(C#N)c1nc(C(C)(C)C)ns1.
What is the InChIKey of ethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanopropanoate?
The InChIKey is URUUDTWNOIAJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-6-17-10(16)12(5,7-13)9-14-8(15-18-9)11(2,3)4/h6H2,1-5H3.
What are the key properties of ethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanopropanoate?
ethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanopropanoate has a molecular weight of 267.35 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanopropanoate is sourced from PubChem (CID 113428133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).