methyl 5-pyridin-4-ylthiadiazole-4-carboxylate

C9H7N3O2S — CID 154673837

IUPACmethyl 5-pyridin-4-ylthiadiazole-4-carboxylate
SMILESCOC(=O)c1nnsc1-c1ccncc1
InChIInChI=1S/C9H7N3O2S/c1-14-9(13)7-8(15-12-11-7)6-2-4-10-5-3-6/h2-5H,1H3
InChIKeyJXTPLWJTYLGBFY-UHFFFAOYSA-N
MW221.24 g/mol
LogP1.39
Rot. Bonds2

About methyl 5-pyridin-4-ylthiadiazole-4-carboxylate

methyl 5-pyridin-4-ylthiadiazole-4-carboxylate (PubChem CID 154673837) has the molecular formula C9H7N3O2S and a molecular weight of 221.24 g/mol. Its IUPAC name is methyl 5-pyridin-4-ylthiadiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-pyridin-4-ylthiadiazole-4-carboxylate
PubChem CID154673837
Molecular FormulaC9H7N3O2S
Molecular Weight221.24 g/mol
Exact Mass221.03
IUPAC Namemethyl 5-pyridin-4-ylthiadiazole-4-carboxylate
SMILESCOC(=O)c1nnsc1-c1ccncc1
InChIInChI=1S/C9H7N3O2S/c1-14-9(13)7-8(15-12-11-7)6-2-4-10-5-3-6/h2-5H,1H3
InChIKeyJXTPLWJTYLGBFY-UHFFFAOYSA-N
XLogP1.39
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-pyridin-4-ylthiadiazole-4-carboxylate?
The IUPAC name of methyl 5-pyridin-4-ylthiadiazole-4-carboxylate (CID 154673837) is methyl 5-pyridin-4-ylthiadiazole-4-carboxylate.
What is the SMILES notation for methyl 5-pyridin-4-ylthiadiazole-4-carboxylate?
The canonical SMILES for methyl 5-pyridin-4-ylthiadiazole-4-carboxylate is COC(=O)c1nnsc1-c1ccncc1.
What is the InChIKey of methyl 5-pyridin-4-ylthiadiazole-4-carboxylate?
The InChIKey is JXTPLWJTYLGBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2S/c1-14-9(13)7-8(15-12-11-7)6-2-4-10-5-3-6/h2-5H,1H3.
What are the key properties of methyl 5-pyridin-4-ylthiadiazole-4-carboxylate?
methyl 5-pyridin-4-ylthiadiazole-4-carboxylate has a molecular weight of 221.24 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-pyridin-4-ylthiadiazole-4-carboxylate is sourced from PubChem (CID 154673837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).