methyl 4-(5-amino-1,2,4-thiadiazol-3-yl)benzoate

C10H9N3O2S — CID 57272457

IUPACmethyl 4-(5-amino-1,2,4-thiadiazol-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nsc(N)n2)cc1
InChIInChI=1S/C10H9N3O2S/c1-15-9(14)7-4-2-6(3-5-7)8-12-10(11)16-13-8/h2-5H,1H3,(H2,11,12,13)
InChIKeyNZCQLUHFQXQJPY-UHFFFAOYSA-N
MW235.27 g/mol
LogP1.57
Rot. Bonds2

About methyl 4-(5-amino-1,2,4-thiadiazol-3-yl)benzoate

methyl 4-(5-amino-1,2,4-thiadiazol-3-yl)benzoate (PubChem CID 57272457) has the molecular formula C10H9N3O2S and a molecular weight of 235.27 g/mol. Its IUPAC name is methyl 4-(5-amino-1,2,4-thiadiazol-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5-amino-1,2,4-thiadiazol-3-yl)benzoate
PubChem CID57272457
Molecular FormulaC10H9N3O2S
Molecular Weight235.27 g/mol
Exact Mass235.04
IUPAC Namemethyl 4-(5-amino-1,2,4-thiadiazol-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nsc(N)n2)cc1
InChIInChI=1S/C10H9N3O2S/c1-15-9(14)7-4-2-6(3-5-7)8-12-10(11)16-13-8/h2-5H,1H3,(H2,11,12,13)
InChIKeyNZCQLUHFQXQJPY-UHFFFAOYSA-N
XLogP1.57
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-amino-1,2,4-thiadiazol-3-yl)benzoate?
The IUPAC name of methyl 4-(5-amino-1,2,4-thiadiazol-3-yl)benzoate (CID 57272457) is methyl 4-(5-amino-1,2,4-thiadiazol-3-yl)benzoate.
What is the SMILES notation for methyl 4-(5-amino-1,2,4-thiadiazol-3-yl)benzoate?
The canonical SMILES for methyl 4-(5-amino-1,2,4-thiadiazol-3-yl)benzoate is COC(=O)c1ccc(-c2nsc(N)n2)cc1.
What is the InChIKey of methyl 4-(5-amino-1,2,4-thiadiazol-3-yl)benzoate?
The InChIKey is NZCQLUHFQXQJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S/c1-15-9(14)7-4-2-6(3-5-7)8-12-10(11)16-13-8/h2-5H,1H3,(H2,11,12,13).
What are the key properties of methyl 4-(5-amino-1,2,4-thiadiazol-3-yl)benzoate?
methyl 4-(5-amino-1,2,4-thiadiazol-3-yl)benzoate has a molecular weight of 235.27 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-amino-1,2,4-thiadiazol-3-yl)benzoate is sourced from PubChem (CID 57272457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).