ethyl N-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]methanimidate

C13H19N3OS — CID 54317682

IUPACethyl N-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]methanimidate
SMILESCCCC(C)(C)c1nsc(N=COCC)c1C#N
InChIInChI=1S/C13H19N3OS/c1-5-7-13(3,4)11-10(8-14)12(18-16-11)15-9-17-6-2/h9H,5-7H2,1-4H3
InChIKeySPJXUFSOXLXQIP-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.79
Rot. Bonds6

About ethyl N-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]methanimidate

ethyl N-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]methanimidate (PubChem CID 54317682) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is ethyl N-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]methanimidate.

Molecular Properties

Compound Nameethyl N-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]methanimidate
PubChem CID54317682
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Nameethyl N-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]methanimidate
SMILESCCCC(C)(C)c1nsc(N=COCC)c1C#N
InChIInChI=1S/C13H19N3OS/c1-5-7-13(3,4)11-10(8-14)12(18-16-11)15-9-17-6-2/h9H,5-7H2,1-4H3
InChIKeySPJXUFSOXLXQIP-UHFFFAOYSA-N
XLogP3.79
TPSA58.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]methanimidate?
The IUPAC name of ethyl N-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]methanimidate (CID 54317682) is ethyl N-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]methanimidate.
What is the SMILES notation for ethyl N-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]methanimidate?
The canonical SMILES for ethyl N-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]methanimidate is CCCC(C)(C)c1nsc(N=COCC)c1C#N.
What is the InChIKey of ethyl N-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]methanimidate?
The InChIKey is SPJXUFSOXLXQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-5-7-13(3,4)11-10(8-14)12(18-16-11)15-9-17-6-2/h9H,5-7H2,1-4H3.
What are the key properties of ethyl N-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]methanimidate?
ethyl N-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]methanimidate has a molecular weight of 265.38 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]methanimidate is sourced from PubChem (CID 54317682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).