ethyl 2-(1,2,5-oxadiazinan-5-yl)-1,3-thiazole-5-carboxylate

C9H13N3O3S — CID 141415844

IUPACethyl 2-(1,2,5-oxadiazinan-5-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCNOC2)s1
InChIInChI=1S/C9H13N3O3S/c1-2-14-8(13)7-5-10-9(16-7)12-4-3-11-15-6-12/h5,11H,2-4,6H2,1H3
InChIKeyJBZANNNTUMONSH-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.62
Rot. Bonds3

About ethyl 2-(1,2,5-oxadiazinan-5-yl)-1,3-thiazole-5-carboxylate

ethyl 2-(1,2,5-oxadiazinan-5-yl)-1,3-thiazole-5-carboxylate (PubChem CID 141415844) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is ethyl 2-(1,2,5-oxadiazinan-5-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,2,5-oxadiazinan-5-yl)-1,3-thiazole-5-carboxylate
PubChem CID141415844
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Nameethyl 2-(1,2,5-oxadiazinan-5-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCNOC2)s1
InChIInChI=1S/C9H13N3O3S/c1-2-14-8(13)7-5-10-9(16-7)12-4-3-11-15-6-12/h5,11H,2-4,6H2,1H3
InChIKeyJBZANNNTUMONSH-UHFFFAOYSA-N
XLogP0.62
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,2,5-oxadiazinan-5-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(1,2,5-oxadiazinan-5-yl)-1,3-thiazole-5-carboxylate (CID 141415844) is ethyl 2-(1,2,5-oxadiazinan-5-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(1,2,5-oxadiazinan-5-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(1,2,5-oxadiazinan-5-yl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(N2CCNOC2)s1.
What is the InChIKey of ethyl 2-(1,2,5-oxadiazinan-5-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is JBZANNNTUMONSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-2-14-8(13)7-5-10-9(16-7)12-4-3-11-15-6-12/h5,11H,2-4,6H2,1H3.
What are the key properties of ethyl 2-(1,2,5-oxadiazinan-5-yl)-1,3-thiazole-5-carboxylate?
ethyl 2-(1,2,5-oxadiazinan-5-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 243.29 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,2,5-oxadiazinan-5-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 141415844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).