[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate

C12H15N3O4S — CID 40702878

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
SMILESCc1csc(=O)n1CC(=O)OCC(=O)N(C)CCC#N
InChIInChI=1S/C12H15N3O4S/c1-9-8-20-12(18)15(9)6-11(17)19-7-10(16)14(2)5-3-4-13/h8H,3,5-7H2,1-2H3
InChIKeyNBGZZSNMUMYPPY-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.13
Rot. Bonds6

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate (PubChem CID 40702878) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
PubChem CID40702878
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
SMILESCc1csc(=O)n1CC(=O)OCC(=O)N(C)CCC#N
InChIInChI=1S/C12H15N3O4S/c1-9-8-20-12(18)15(9)6-11(17)19-7-10(16)14(2)5-3-4-13/h8H,3,5-7H2,1-2H3
InChIKeyNBGZZSNMUMYPPY-UHFFFAOYSA-N
XLogP0.13
TPSA92.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate (CID 40702878) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate is Cc1csc(=O)n1CC(=O)OCC(=O)N(C)CCC#N.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
The InChIKey is NBGZZSNMUMYPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-9-8-20-12(18)15(9)6-11(17)19-7-10(16)14(2)5-3-4-13/h8H,3,5-7H2,1-2H3.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate has a molecular weight of 297.34 g/mol, XLogP of 0.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate is sourced from PubChem (CID 40702878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).