methyl 5-methyl-1,3,4-thiadiazole-2-carboxylate

C5H6N2O2S — CID 22099273

IUPACmethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(C)s1
InChIInChI=1S/C5H6N2O2S/c1-3-6-7-4(10-3)5(8)9-2/h1-2H3
InChIKeyFTFRZFCLWBOJIJ-UHFFFAOYSA-N
MW158.18 g/mol
LogP0.63
Rot. Bonds1

About methyl 5-methyl-1,3,4-thiadiazole-2-carboxylate

methyl 5-methyl-1,3,4-thiadiazole-2-carboxylate (PubChem CID 22099273) has the molecular formula C5H6N2O2S and a molecular weight of 158.18 g/mol. Its IUPAC name is methyl 5-methyl-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate
PubChem CID22099273
Molecular FormulaC5H6N2O2S
Molecular Weight158.18 g/mol
Exact Mass158.01
IUPAC Namemethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(C)s1
InChIInChI=1S/C5H6N2O2S/c1-3-6-7-4(10-3)5(8)9-2/h1-2H3
InChIKeyFTFRZFCLWBOJIJ-UHFFFAOYSA-N
XLogP0.63
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of methyl 5-methyl-1,3,4-thiadiazole-2-carboxylate (CID 22099273) is methyl 5-methyl-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for methyl 5-methyl-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for methyl 5-methyl-1,3,4-thiadiazole-2-carboxylate is COC(=O)c1nnc(C)s1.
What is the InChIKey of methyl 5-methyl-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is FTFRZFCLWBOJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2S/c1-3-6-7-4(10-3)5(8)9-2/h1-2H3.
What are the key properties of methyl 5-methyl-1,3,4-thiadiazole-2-carboxylate?
methyl 5-methyl-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 158.18 g/mol, XLogP of 0.63, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 22099273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).