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

C14H16N2O3S — CID 57475121

IUPACethyl 5-cyano-5-(4-methyl-1,3-thiazol-2-yl)-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(C#N)(c2nc(C)cs2)CCC1=O
InChIInChI=1S/C14H16N2O3S/c1-3-19-12(18)10-6-14(8-15,5-4-11(10)17)13-16-9(2)7-20-13/h7,10H,3-6H2,1-2H3
InChIKeyBODLBYNFGQMXLA-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.15
Rot. Bonds3

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

ethyl 5-cyano-5-(4-methyl-1,3-thiazol-2-yl)-2-oxocyclohexane-1-carboxylate (PubChem CID 57475121) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is ethyl 5-cyano-5-(4-methyl-1,3-thiazol-2-yl)-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-5-(4-methyl-1,3-thiazol-2-yl)-2-oxocyclohexane-1-carboxylate
PubChem CID57475121
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Nameethyl 5-cyano-5-(4-methyl-1,3-thiazol-2-yl)-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(C#N)(c2nc(C)cs2)CCC1=O
InChIInChI=1S/C14H16N2O3S/c1-3-19-12(18)10-6-14(8-15,5-4-11(10)17)13-16-9(2)7-20-13/h7,10H,3-6H2,1-2H3
InChIKeyBODLBYNFGQMXLA-UHFFFAOYSA-N
XLogP2.15
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-5-(4-methyl-1,3-thiazol-2-yl)-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 5-cyano-5-(4-methyl-1,3-thiazol-2-yl)-2-oxocyclohexane-1-carboxylate (CID 57475121) is ethyl 5-cyano-5-(4-methyl-1,3-thiazol-2-yl)-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 5-cyano-5-(4-methyl-1,3-thiazol-2-yl)-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 5-cyano-5-(4-methyl-1,3-thiazol-2-yl)-2-oxocyclohexane-1-carboxylate is CCOC(=O)C1CC(C#N)(c2nc(C)cs2)CCC1=O.
What is the InChIKey of ethyl 5-cyano-5-(4-methyl-1,3-thiazol-2-yl)-2-oxocyclohexane-1-carboxylate?
The InChIKey is BODLBYNFGQMXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-3-19-12(18)10-6-14(8-15,5-4-11(10)17)13-16-9(2)7-20-13/h7,10H,3-6H2,1-2H3.
What are the key properties of ethyl 5-cyano-5-(4-methyl-1,3-thiazol-2-yl)-2-oxocyclohexane-1-carboxylate?
ethyl 5-cyano-5-(4-methyl-1,3-thiazol-2-yl)-2-oxocyclohexane-1-carboxylate has a molecular weight of 292.36 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-5-(4-methyl-1,3-thiazol-2-yl)-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 57475121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).