formyl thiadiazole-5-carboxylate

C4H2N2O3S — CID 174463546

IUPACformyl thiadiazole-5-carboxylate
SMILESO=COC(=O)c1cnns1
InChIInChI=1S/C4H2N2O3S/c7-2-9-4(8)3-1-5-6-10-3/h1-2H
InChIKeyQVKAJSBKLKNACY-UHFFFAOYSA-N
MW158.14 g/mol
LogP-0.15
Rot. Bonds2

About formyl thiadiazole-5-carboxylate

formyl thiadiazole-5-carboxylate (PubChem CID 174463546) has the molecular formula C4H2N2O3S and a molecular weight of 158.14 g/mol. Its IUPAC name is formyl thiadiazole-5-carboxylate.

Molecular Properties

Compound Nameformyl thiadiazole-5-carboxylate
PubChem CID174463546
Molecular FormulaC4H2N2O3S
Molecular Weight158.14 g/mol
Exact Mass157.98
IUPAC Nameformyl thiadiazole-5-carboxylate
SMILESO=COC(=O)c1cnns1
InChIInChI=1S/C4H2N2O3S/c7-2-9-4(8)3-1-5-6-10-3/h1-2H
InChIKeyQVKAJSBKLKNACY-UHFFFAOYSA-N
XLogP-0.15
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.14
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formyl thiadiazole-5-carboxylate?
The IUPAC name of formyl thiadiazole-5-carboxylate (CID 174463546) is formyl thiadiazole-5-carboxylate.
What is the SMILES notation for formyl thiadiazole-5-carboxylate?
The canonical SMILES for formyl thiadiazole-5-carboxylate is O=COC(=O)c1cnns1.
What is the InChIKey of formyl thiadiazole-5-carboxylate?
The InChIKey is QVKAJSBKLKNACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2N2O3S/c7-2-9-4(8)3-1-5-6-10-3/h1-2H.
What are the key properties of formyl thiadiazole-5-carboxylate?
formyl thiadiazole-5-carboxylate has a molecular weight of 158.14 g/mol, XLogP of -0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formyl thiadiazole-5-carboxylate is sourced from PubChem (CID 174463546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).