ethyl 2-cyano-2-methyl-4-(4-methyl-1,3-thiazol-5-yl)butanoate

C12H16N2O2S — CID 114290119

IUPACethyl 2-cyano-2-methyl-4-(4-methyl-1,3-thiazol-5-yl)butanoate
SMILESCCOC(=O)C(C)(C#N)CCc1scnc1C
InChIInChI=1S/C12H16N2O2S/c1-4-16-11(15)12(3,7-13)6-5-10-9(2)14-8-17-10/h8H,4-6H2,1-3H3
InChIKeyHMQCHLZBXNNXRA-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.48
Rot. Bonds5

About ethyl 2-cyano-2-methyl-4-(4-methyl-1,3-thiazol-5-yl)butanoate

ethyl 2-cyano-2-methyl-4-(4-methyl-1,3-thiazol-5-yl)butanoate (PubChem CID 114290119) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is ethyl 2-cyano-2-methyl-4-(4-methyl-1,3-thiazol-5-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-cyano-2-methyl-4-(4-methyl-1,3-thiazol-5-yl)butanoate
PubChem CID114290119
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Nameethyl 2-cyano-2-methyl-4-(4-methyl-1,3-thiazol-5-yl)butanoate
SMILESCCOC(=O)C(C)(C#N)CCc1scnc1C
InChIInChI=1S/C12H16N2O2S/c1-4-16-11(15)12(3,7-13)6-5-10-9(2)14-8-17-10/h8H,4-6H2,1-3H3
InChIKeyHMQCHLZBXNNXRA-UHFFFAOYSA-N
XLogP2.48
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-methyl-4-(4-methyl-1,3-thiazol-5-yl)butanoate?
The IUPAC name of ethyl 2-cyano-2-methyl-4-(4-methyl-1,3-thiazol-5-yl)butanoate (CID 114290119) is ethyl 2-cyano-2-methyl-4-(4-methyl-1,3-thiazol-5-yl)butanoate.
What is the SMILES notation for ethyl 2-cyano-2-methyl-4-(4-methyl-1,3-thiazol-5-yl)butanoate?
The canonical SMILES for ethyl 2-cyano-2-methyl-4-(4-methyl-1,3-thiazol-5-yl)butanoate is CCOC(=O)C(C)(C#N)CCc1scnc1C.
What is the InChIKey of ethyl 2-cyano-2-methyl-4-(4-methyl-1,3-thiazol-5-yl)butanoate?
The InChIKey is HMQCHLZBXNNXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-4-16-11(15)12(3,7-13)6-5-10-9(2)14-8-17-10/h8H,4-6H2,1-3H3.
What are the key properties of ethyl 2-cyano-2-methyl-4-(4-methyl-1,3-thiazol-5-yl)butanoate?
ethyl 2-cyano-2-methyl-4-(4-methyl-1,3-thiazol-5-yl)butanoate has a molecular weight of 252.34 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-methyl-4-(4-methyl-1,3-thiazol-5-yl)butanoate is sourced from PubChem (CID 114290119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).