methyl 3-chloro-4-cyano-1,2-thiazole-5-carboxylate

C6H3ClN2O2S — CID 11287152

IUPACmethyl 3-chloro-4-cyano-1,2-thiazole-5-carboxylate
SMILESCOC(=O)c1snc(Cl)c1C#N
InChIInChI=1S/C6H3ClN2O2S/c1-11-6(10)4-3(2-8)5(7)9-12-4/h1H3
InChIKeyZPJNJIATIGQCPJ-UHFFFAOYSA-N
MW202.62 g/mol
LogP1.45
Rot. Bonds1

About methyl 3-chloro-4-cyano-1,2-thiazole-5-carboxylate

methyl 3-chloro-4-cyano-1,2-thiazole-5-carboxylate (PubChem CID 11287152) has the molecular formula C6H3ClN2O2S and a molecular weight of 202.62 g/mol. Its IUPAC name is methyl 3-chloro-4-cyano-1,2-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-4-cyano-1,2-thiazole-5-carboxylate
PubChem CID11287152
Molecular FormulaC6H3ClN2O2S
Molecular Weight202.62 g/mol
Exact Mass201.96
IUPAC Namemethyl 3-chloro-4-cyano-1,2-thiazole-5-carboxylate
SMILESCOC(=O)c1snc(Cl)c1C#N
InChIInChI=1S/C6H3ClN2O2S/c1-11-6(10)4-3(2-8)5(7)9-12-4/h1H3
InChIKeyZPJNJIATIGQCPJ-UHFFFAOYSA-N
XLogP1.45
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.62
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-cyano-1,2-thiazole-5-carboxylate?
The IUPAC name of methyl 3-chloro-4-cyano-1,2-thiazole-5-carboxylate (CID 11287152) is methyl 3-chloro-4-cyano-1,2-thiazole-5-carboxylate.
What is the SMILES notation for methyl 3-chloro-4-cyano-1,2-thiazole-5-carboxylate?
The canonical SMILES for methyl 3-chloro-4-cyano-1,2-thiazole-5-carboxylate is COC(=O)c1snc(Cl)c1C#N.
What is the InChIKey of methyl 3-chloro-4-cyano-1,2-thiazole-5-carboxylate?
The InChIKey is ZPJNJIATIGQCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClN2O2S/c1-11-6(10)4-3(2-8)5(7)9-12-4/h1H3.
What are the key properties of methyl 3-chloro-4-cyano-1,2-thiazole-5-carboxylate?
methyl 3-chloro-4-cyano-1,2-thiazole-5-carboxylate has a molecular weight of 202.62 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-cyano-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 11287152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).