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

C11H9FN2O2S — CID 172533210

IUPACmethyl 2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nnc(C)s2)cc1F
InChIInChI=1S/C11H9FN2O2S/c1-6-13-14-10(17-6)7-3-4-8(9(12)5-7)11(15)16-2/h3-5H,1-2H3
InChIKeyWGOMSUPIKXDVES-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.44
Rot. Bonds2

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

methyl 2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)benzoate (PubChem CID 172533210) has the molecular formula C11H9FN2O2S and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)benzoate
PubChem CID172533210
Molecular FormulaC11H9FN2O2S
Molecular Weight252.27 g/mol
Exact Mass252.04
IUPAC Namemethyl 2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nnc(C)s2)cc1F
InChIInChI=1S/C11H9FN2O2S/c1-6-13-14-10(17-6)7-3-4-8(9(12)5-7)11(15)16-2/h3-5H,1-2H3
InChIKeyWGOMSUPIKXDVES-UHFFFAOYSA-N
XLogP2.44
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)benzoate?
The IUPAC name of methyl 2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)benzoate (CID 172533210) is methyl 2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)benzoate.
What is the SMILES notation for methyl 2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)benzoate?
The canonical SMILES for methyl 2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)benzoate is COC(=O)c1ccc(-c2nnc(C)s2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)benzoate?
The InChIKey is WGOMSUPIKXDVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O2S/c1-6-13-14-10(17-6)7-3-4-8(9(12)5-7)11(15)16-2/h3-5H,1-2H3.
What are the key properties of methyl 2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)benzoate?
methyl 2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)benzoate has a molecular weight of 252.27 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)benzoate is sourced from PubChem (CID 172533210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).