phenyl 5-(bromomethyl)thiadiazole-4-carboxylate

C10H7BrN2O2S — CID 141237816

IUPACphenyl 5-(bromomethyl)thiadiazole-4-carboxylate
SMILESO=C(Oc1ccccc1)c1nnsc1CBr
InChIInChI=1S/C10H7BrN2O2S/c11-6-8-9(12-13-16-8)10(14)15-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyNTEYGOXHRYPPBU-UHFFFAOYSA-N
MW299.15 g/mol
LogP2.65
Rot. Bonds3

About phenyl 5-(bromomethyl)thiadiazole-4-carboxylate

phenyl 5-(bromomethyl)thiadiazole-4-carboxylate (PubChem CID 141237816) has the molecular formula C10H7BrN2O2S and a molecular weight of 299.15 g/mol. Its IUPAC name is phenyl 5-(bromomethyl)thiadiazole-4-carboxylate.

Molecular Properties

Compound Namephenyl 5-(bromomethyl)thiadiazole-4-carboxylate
PubChem CID141237816
Molecular FormulaC10H7BrN2O2S
Molecular Weight299.15 g/mol
Exact Mass297.94
IUPAC Namephenyl 5-(bromomethyl)thiadiazole-4-carboxylate
SMILESO=C(Oc1ccccc1)c1nnsc1CBr
InChIInChI=1S/C10H7BrN2O2S/c11-6-8-9(12-13-16-8)10(14)15-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyNTEYGOXHRYPPBU-UHFFFAOYSA-N
XLogP2.65
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 5-(bromomethyl)thiadiazole-4-carboxylate?
The IUPAC name of phenyl 5-(bromomethyl)thiadiazole-4-carboxylate (CID 141237816) is phenyl 5-(bromomethyl)thiadiazole-4-carboxylate.
What is the SMILES notation for phenyl 5-(bromomethyl)thiadiazole-4-carboxylate?
The canonical SMILES for phenyl 5-(bromomethyl)thiadiazole-4-carboxylate is O=C(Oc1ccccc1)c1nnsc1CBr.
What is the InChIKey of phenyl 5-(bromomethyl)thiadiazole-4-carboxylate?
The InChIKey is NTEYGOXHRYPPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O2S/c11-6-8-9(12-13-16-8)10(14)15-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of phenyl 5-(bromomethyl)thiadiazole-4-carboxylate?
phenyl 5-(bromomethyl)thiadiazole-4-carboxylate has a molecular weight of 299.15 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-(bromomethyl)thiadiazole-4-carboxylate is sourced from PubChem (CID 141237816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).