ethyl 2-(cyanomethyl)-1,3-thiazole-4-carboxylate

C8H8N2O2S — CID 801076

IUPACethyl 2-(cyanomethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CC#N)n1
InChIInChI=1S/C8H8N2O2S/c1-2-12-8(11)6-5-13-7(10-6)3-4-9/h5H,2-3H2,1H3
InChIKeyJNTAHYMCNUOHBN-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.39
Rot. Bonds3

About ethyl 2-(cyanomethyl)-1,3-thiazole-4-carboxylate

ethyl 2-(cyanomethyl)-1,3-thiazole-4-carboxylate (PubChem CID 801076) has the molecular formula C8H8N2O2S and a molecular weight of 196.23 g/mol. Its IUPAC name is ethyl 2-(cyanomethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(cyanomethyl)-1,3-thiazole-4-carboxylate
PubChem CID801076
Molecular FormulaC8H8N2O2S
Molecular Weight196.23 g/mol
Exact Mass196.03
IUPAC Nameethyl 2-(cyanomethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CC#N)n1
InChIInChI=1S/C8H8N2O2S/c1-2-12-8(11)6-5-13-7(10-6)3-4-9/h5H,2-3H2,1H3
InChIKeyJNTAHYMCNUOHBN-UHFFFAOYSA-N
XLogP1.39
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyanomethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(cyanomethyl)-1,3-thiazole-4-carboxylate (CID 801076) is ethyl 2-(cyanomethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(cyanomethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(cyanomethyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CC#N)n1.
What is the InChIKey of ethyl 2-(cyanomethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is JNTAHYMCNUOHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S/c1-2-12-8(11)6-5-13-7(10-6)3-4-9/h5H,2-3H2,1H3.
What are the key properties of ethyl 2-(cyanomethyl)-1,3-thiazole-4-carboxylate?
ethyl 2-(cyanomethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 196.23 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyanomethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 801076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).