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

C12H16N2O2S — CID 141354114

IUPACethyl 2-(2-cyano-1,3-thiazol-4-yl)hexanoate
SMILESCCCCC(C(=O)OCC)c1csc(C#N)n1
InChIInChI=1S/C12H16N2O2S/c1-3-5-6-9(12(15)16-4-2)10-8-17-11(7-13)14-10/h8-9H,3-6H2,1-2H3
InChIKeyPWUXGRPZCWVHTA-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.85
Rot. Bonds6

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

ethyl 2-(2-cyano-1,3-thiazol-4-yl)hexanoate (PubChem CID 141354114) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is ethyl 2-(2-cyano-1,3-thiazol-4-yl)hexanoate.

Molecular Properties

Compound Nameethyl 2-(2-cyano-1,3-thiazol-4-yl)hexanoate
PubChem CID141354114
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Nameethyl 2-(2-cyano-1,3-thiazol-4-yl)hexanoate
SMILESCCCCC(C(=O)OCC)c1csc(C#N)n1
InChIInChI=1S/C12H16N2O2S/c1-3-5-6-9(12(15)16-4-2)10-8-17-11(7-13)14-10/h8-9H,3-6H2,1-2H3
InChIKeyPWUXGRPZCWVHTA-UHFFFAOYSA-N
XLogP2.85
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-(4-cyclohexyl-1,3-thiazol-2-yl)acetate
CID 51001637
Ethyl 2-(4-cyclopentyl-1,3-thiazol-2-yl)acetate
CID 62633881
tert-butyl 2-methyl-2-[4-[(3R)-oxan-3-yl]-1,3-thiazol-2-yl]propanoate
CID 124841368
2-(2-methyl-1,3-thiazol-4-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 125421995
Ethyl 4,4-difluoro-2-(2-methyl-1,3-thiazol-4-yl)butanoate
CID 169116062
Ethyl 2-[2-(4,4-difluorocyclohexyl)-1,3-thiazol-4-yl]acetate
CID 169771433
Ethyl 2-(2-amino-4-thiazolyl)heptanoate
CID 587869
Ethyl 2-cyclohexyl-4-thiazoleacetate
CID 15026349
Ethyl 2-(2-ethylthiazol-4-yl)acetoacetate
CID 23033624
Ethyl 2-(2-methylthiazol-4-yl)acetoacetate
CID 23033634
Ethyl 4-(2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylate
CID 57516987
Ethyl 2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetate
CID 59238380

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyano-1,3-thiazol-4-yl)hexanoate?
The IUPAC name of ethyl 2-(2-cyano-1,3-thiazol-4-yl)hexanoate (CID 141354114) is ethyl 2-(2-cyano-1,3-thiazol-4-yl)hexanoate.
What is the SMILES notation for ethyl 2-(2-cyano-1,3-thiazol-4-yl)hexanoate?
The canonical SMILES for ethyl 2-(2-cyano-1,3-thiazol-4-yl)hexanoate is CCCCC(C(=O)OCC)c1csc(C#N)n1.
What is the InChIKey of ethyl 2-(2-cyano-1,3-thiazol-4-yl)hexanoate?
The InChIKey is PWUXGRPZCWVHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-3-5-6-9(12(15)16-4-2)10-8-17-11(7-13)14-10/h8-9H,3-6H2,1-2H3.
What are the key properties of ethyl 2-(2-cyano-1,3-thiazol-4-yl)hexanoate?
ethyl 2-(2-cyano-1,3-thiazol-4-yl)hexanoate has a molecular weight of 252.34 g/mol, XLogP of 2.85, 6 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)hexanoate is sourced from PubChem (CID 141354114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).