ethyl 2-cyano-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)acetate

C10H11N3O2S — CID 104571416

IUPACethyl 2-cyano-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)acetate
SMILESCCOC(=O)C(C#N)c1nc(C2CC2)ns1
InChIInChI=1S/C10H11N3O2S/c1-2-15-10(14)7(5-11)9-12-8(13-16-9)6-3-4-6/h6-7H,2-4H2,1H3
InChIKeyLNJNJRAAWLLRAO-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.59
Rot. Bonds4

About ethyl 2-cyano-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)acetate

ethyl 2-cyano-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)acetate (PubChem CID 104571416) has the molecular formula C10H11N3O2S and a molecular weight of 237.28 g/mol. Its IUPAC name is ethyl 2-cyano-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)acetate
PubChem CID104571416
Molecular FormulaC10H11N3O2S
Molecular Weight237.28 g/mol
Exact Mass237.06
IUPAC Nameethyl 2-cyano-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)acetate
SMILESCCOC(=O)C(C#N)c1nc(C2CC2)ns1
InChIInChI=1S/C10H11N3O2S/c1-2-15-10(14)7(5-11)9-12-8(13-16-9)6-3-4-6/h6-7H,2-4H2,1H3
InChIKeyLNJNJRAAWLLRAO-UHFFFAOYSA-N
XLogP1.59
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Diethyl (3-methyl-1,2,4-thiadiazol-5-yl)propanedioate
CID 44522599
Ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetate
CID 107306328
Ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoate
CID 107306333
Ethyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate
CID 67486941
Methyl 2-(5-methyl-1,2,4-thiadiazol-3-yl)acetate
CID 117841729
Tert-butyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate
CID 143658236
Methyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate
CID 14953560
Ethyl 3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]propanoate
CID 65275264
Methyl 3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-ethylamino]propanoate
CID 65275315
Methyl 3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]propanoate
CID 65275372
2-(3-Cyclopropyl-1,2,4-thiadiazol-5-yl)acetic acid
CID 82406675
2-(3-Cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid
CID 104571126

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)acetate?
The IUPAC name of ethyl 2-cyano-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)acetate (CID 104571416) is ethyl 2-cyano-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)acetate is CCOC(=O)C(C#N)c1nc(C2CC2)ns1.
What is the InChIKey of ethyl 2-cyano-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)acetate?
The InChIKey is LNJNJRAAWLLRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S/c1-2-15-10(14)7(5-11)9-12-8(13-16-9)6-3-4-6/h6-7H,2-4H2,1H3.
What are the key properties of ethyl 2-cyano-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)acetate?
ethyl 2-cyano-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)acetate has a molecular weight of 237.28 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)acetate is sourced from PubChem (CID 104571416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).