cyanomethyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate

C8H8N2O3S — CID 30249740

IUPACcyanomethyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
SMILESCc1csc(=O)n1CC(=O)OCC#N
InChIInChI=1S/C8H8N2O3S/c1-6-5-14-8(12)10(6)4-7(11)13-3-2-9/h5H,3-4H2,1H3
InChIKeyXTZHZJKGJBMEKG-UHFFFAOYSA-N
MW212.23 g/mol
LogP0.28
Rot. Bonds3

About cyanomethyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate

cyanomethyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate (PubChem CID 30249740) has the molecular formula C8H8N2O3S and a molecular weight of 212.23 g/mol. Its IUPAC name is cyanomethyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate.

Molecular Properties

Compound Namecyanomethyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
PubChem CID30249740
Molecular FormulaC8H8N2O3S
Molecular Weight212.23 g/mol
Exact Mass212.03
IUPAC Namecyanomethyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
SMILESCc1csc(=O)n1CC(=O)OCC#N
InChIInChI=1S/C8H8N2O3S/c1-6-5-14-8(12)10(6)4-7(11)13-3-2-9/h5H,3-4H2,1H3
InChIKeyXTZHZJKGJBMEKG-UHFFFAOYSA-N
XLogP0.28
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
The IUPAC name of cyanomethyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate (CID 30249740) is cyanomethyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate.
What is the SMILES notation for cyanomethyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
The canonical SMILES for cyanomethyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate is Cc1csc(=O)n1CC(=O)OCC#N.
What is the InChIKey of cyanomethyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
The InChIKey is XTZHZJKGJBMEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3S/c1-6-5-14-8(12)10(6)4-7(11)13-3-2-9/h5H,3-4H2,1H3.
What are the key properties of cyanomethyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
cyanomethyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate has a molecular weight of 212.23 g/mol, XLogP of 0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate is sourced from PubChem (CID 30249740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).