ethyl 2-(2-cyano-1,3-thiazol-4-yl)propanoate

C9H10N2O2S — CID 141354091

IUPACethyl 2-(2-cyano-1,3-thiazol-4-yl)propanoate
SMILESCCOC(=O)C(C)c1csc(C#N)n1
InChIInChI=1S/C9H10N2O2S/c1-3-13-9(12)6(2)7-5-14-8(4-10)11-7/h5-6H,3H2,1-2H3
InChIKeySMQGCWREUASENT-UHFFFAOYSA-N
MW210.26 g/mol
LogP1.68
Rot. Bonds3

About ethyl 2-(2-cyano-1,3-thiazol-4-yl)propanoate

ethyl 2-(2-cyano-1,3-thiazol-4-yl)propanoate (PubChem CID 141354091) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is ethyl 2-(2-cyano-1,3-thiazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(2-cyano-1,3-thiazol-4-yl)propanoate
PubChem CID141354091
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Nameethyl 2-(2-cyano-1,3-thiazol-4-yl)propanoate
SMILESCCOC(=O)C(C)c1csc(C#N)n1
InChIInChI=1S/C9H10N2O2S/c1-3-13-9(12)6(2)7-5-14-8(4-10)11-7/h5-6H,3H2,1-2H3
InChIKeySMQGCWREUASENT-UHFFFAOYSA-N
XLogP1.68
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyano-1,3-thiazol-4-yl)propanoate?
The IUPAC name of ethyl 2-(2-cyano-1,3-thiazol-4-yl)propanoate (CID 141354091) is ethyl 2-(2-cyano-1,3-thiazol-4-yl)propanoate.
What is the SMILES notation for ethyl 2-(2-cyano-1,3-thiazol-4-yl)propanoate?
The canonical SMILES for ethyl 2-(2-cyano-1,3-thiazol-4-yl)propanoate is CCOC(=O)C(C)c1csc(C#N)n1.
What is the InChIKey of ethyl 2-(2-cyano-1,3-thiazol-4-yl)propanoate?
The InChIKey is SMQGCWREUASENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c1-3-13-9(12)6(2)7-5-14-8(4-10)11-7/h5-6H,3H2,1-2H3.
What are the key properties of ethyl 2-(2-cyano-1,3-thiazol-4-yl)propanoate?
ethyl 2-(2-cyano-1,3-thiazol-4-yl)propanoate has a molecular weight of 210.26 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyano-1,3-thiazol-4-yl)propanoate is sourced from PubChem (CID 141354091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).