ethyl 5-cyano-1,2-thiazole-3-carboxylate

C7H6N2O2S — CID 12704496

IUPACethyl 5-cyano-1,2-thiazole-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)sn1
InChIInChI=1S/C7H6N2O2S/c1-2-11-7(10)6-3-5(4-8)12-9-6/h3H,2H2,1H3
InChIKeyBDXJHZVUXKPMQA-UHFFFAOYSA-N
MW182.20 g/mol
LogP1.19
Rot. Bonds2

About ethyl 5-cyano-1,2-thiazole-3-carboxylate

ethyl 5-cyano-1,2-thiazole-3-carboxylate (PubChem CID 12704496) has the molecular formula C7H6N2O2S and a molecular weight of 182.20 g/mol. Its IUPAC name is ethyl 5-cyano-1,2-thiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-1,2-thiazole-3-carboxylate
PubChem CID12704496
Molecular FormulaC7H6N2O2S
Molecular Weight182.20 g/mol
Exact Mass182.01
IUPAC Nameethyl 5-cyano-1,2-thiazole-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)sn1
InChIInChI=1S/C7H6N2O2S/c1-2-11-7(10)6-3-5(4-8)12-9-6/h3H,2H2,1H3
InChIKeyBDXJHZVUXKPMQA-UHFFFAOYSA-N
XLogP1.19
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-1,2-thiazole-3-carboxylate?
The IUPAC name of ethyl 5-cyano-1,2-thiazole-3-carboxylate (CID 12704496) is ethyl 5-cyano-1,2-thiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-1,2-thiazole-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-1,2-thiazole-3-carboxylate is CCOC(=O)c1cc(C#N)sn1.
What is the InChIKey of ethyl 5-cyano-1,2-thiazole-3-carboxylate?
The InChIKey is BDXJHZVUXKPMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O2S/c1-2-11-7(10)6-3-5(4-8)12-9-6/h3H,2H2,1H3.
What are the key properties of ethyl 5-cyano-1,2-thiazole-3-carboxylate?
ethyl 5-cyano-1,2-thiazole-3-carboxylate has a molecular weight of 182.20 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-1,2-thiazole-3-carboxylate is sourced from PubChem (CID 12704496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).