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

C10H8N2O2S — CID 18698796

IUPACmethyl 4-(1,2,4-thiadiazol-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2ncsn2)cc1
InChIInChI=1S/C10H8N2O2S/c1-14-10(13)8-4-2-7(3-5-8)9-11-6-15-12-9/h2-6H,1H3
InChIKeyKHQBBEUPVGZTHA-UHFFFAOYSA-N
MW220.25 g/mol
LogP1.99
Rot. Bonds2

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

methyl 4-(1,2,4-thiadiazol-3-yl)benzoate (PubChem CID 18698796) has the molecular formula C10H8N2O2S and a molecular weight of 220.25 g/mol. Its IUPAC name is methyl 4-(1,2,4-thiadiazol-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1,2,4-thiadiazol-3-yl)benzoate
PubChem CID18698796
Molecular FormulaC10H8N2O2S
Molecular Weight220.25 g/mol
Exact Mass220.03
IUPAC Namemethyl 4-(1,2,4-thiadiazol-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2ncsn2)cc1
InChIInChI=1S/C10H8N2O2S/c1-14-10(13)8-4-2-7(3-5-8)9-11-6-15-12-9/h2-6H,1H3
InChIKeyKHQBBEUPVGZTHA-UHFFFAOYSA-N
XLogP1.99
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,2,4-thiadiazol-3-yl)benzoate?
The IUPAC name of methyl 4-(1,2,4-thiadiazol-3-yl)benzoate (CID 18698796) is methyl 4-(1,2,4-thiadiazol-3-yl)benzoate.
What is the SMILES notation for methyl 4-(1,2,4-thiadiazol-3-yl)benzoate?
The canonical SMILES for methyl 4-(1,2,4-thiadiazol-3-yl)benzoate is COC(=O)c1ccc(-c2ncsn2)cc1.
What is the InChIKey of methyl 4-(1,2,4-thiadiazol-3-yl)benzoate?
The InChIKey is KHQBBEUPVGZTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2S/c1-14-10(13)8-4-2-7(3-5-8)9-11-6-15-12-9/h2-6H,1H3.
What are the key properties of methyl 4-(1,2,4-thiadiazol-3-yl)benzoate?
methyl 4-(1,2,4-thiadiazol-3-yl)benzoate has a molecular weight of 220.25 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,2,4-thiadiazol-3-yl)benzoate is sourced from PubChem (CID 18698796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).