ethyl 9-cyano-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate

C12H14N2O2S — CID 139915559

IUPACethyl 9-cyano-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate
SMILESCCOC(=O)C1=CN2CCCCC(C#N)=C2S1
InChIInChI=1S/C12H14N2O2S/c1-2-16-12(15)10-8-14-6-4-3-5-9(7-13)11(14)17-10/h8H,2-6H2,1H3
InChIKeyPISHTQPTZGYHSU-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.36
Rot. Bonds2

About ethyl 9-cyano-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate

ethyl 9-cyano-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate (PubChem CID 139915559) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is ethyl 9-cyano-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate.

Molecular Properties

Compound Nameethyl 9-cyano-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate
PubChem CID139915559
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Nameethyl 9-cyano-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate
SMILESCCOC(=O)C1=CN2CCCCC(C#N)=C2S1
InChIInChI=1S/C12H14N2O2S/c1-2-16-12(15)10-8-14-6-4-3-5-9(7-13)11(14)17-10/h8H,2-6H2,1H3
InChIKeyPISHTQPTZGYHSU-UHFFFAOYSA-N
XLogP2.36
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 9-cyano-3-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate
CID 139915532
ethyl 5-cyano-1-(1-methylcyclopentyl)pyrazole-4-carboxylate
CID 14397938
diethyl 2-cyano-6-pyrrolidin-1-ylazulene-1,3-dicarboxylate
CID 25221964
ethyl 4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate
CID 591709
ethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate
CID 14579843
ethyl 4-amino-2-(azepan-1-yl)-5-cyanothiophene-3-carboxylate
CID 103419617
ethyl 2-(2-cyanoiminopiperidin-1-yl)acetate
CID 15034768
ethyl 5-amino-4-cyano-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate
CID 8535931
ethyl 2-bromo-4-cyano-5-ethylbenzoate
CID 134650283
ethyl 5,6,7,8-tetrahydroindolizine-2-carboxylate
CID 122223917
ethyl 4-piperidin-1-yl-5,6,7,8-tetrahydroquinoline-2-carboxylate
CID 167560541
ethyl 1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 566021

Frequently Asked Questions

What is the IUPAC name of ethyl 9-cyano-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate?
The IUPAC name of ethyl 9-cyano-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate (CID 139915559) is ethyl 9-cyano-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate.
What is the SMILES notation for ethyl 9-cyano-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate?
The canonical SMILES for ethyl 9-cyano-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate is CCOC(=O)C1=CN2CCCCC(C#N)=C2S1.
What is the InChIKey of ethyl 9-cyano-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate?
The InChIKey is PISHTQPTZGYHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-2-16-12(15)10-8-14-6-4-3-5-9(7-13)11(14)17-10/h8H,2-6H2,1H3.
What are the key properties of ethyl 9-cyano-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate?
ethyl 9-cyano-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate has a molecular weight of 250.32 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-cyano-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate is sourced from PubChem (CID 139915559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).