cyanomethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate

C8H9N3O2S — CID 27194611

IUPACcyanomethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
SMILESCNc1snc(C)c1C(=O)OCC#N
InChIInChI=1S/C8H9N3O2S/c1-5-6(7(10-2)14-11-5)8(12)13-4-3-9/h10H,4H2,1-2H3
InChIKeyCMOANLZADCVSND-UHFFFAOYSA-N
MW211.25 g/mol
LogP1.17
Rot. Bonds3

About cyanomethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate

cyanomethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate (PubChem CID 27194611) has the molecular formula C8H9N3O2S and a molecular weight of 211.25 g/mol. Its IUPAC name is cyanomethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namecyanomethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
PubChem CID27194611
Molecular FormulaC8H9N3O2S
Molecular Weight211.25 g/mol
Exact Mass211.04
IUPAC Namecyanomethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
SMILESCNc1snc(C)c1C(=O)OCC#N
InChIInChI=1S/C8H9N3O2S/c1-5-6(7(10-2)14-11-5)8(12)13-4-3-9/h10H,4H2,1-2H3
InChIKeyCMOANLZADCVSND-UHFFFAOYSA-N
XLogP1.17
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The IUPAC name of cyanomethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate (CID 27194611) is cyanomethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for cyanomethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The canonical SMILES for cyanomethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate is CNc1snc(C)c1C(=O)OCC#N.
What is the InChIKey of cyanomethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The InChIKey is CMOANLZADCVSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2S/c1-5-6(7(10-2)14-11-5)8(12)13-4-3-9/h10H,4H2,1-2H3.
What are the key properties of cyanomethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
cyanomethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate has a molecular weight of 211.25 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 27194611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).