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

C12H12FN3O2S — CID 133449555

IUPACmethyl 4-fluoro-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(F)c(CNc2nnc(C)s2)c1
InChIInChI=1S/C12H12FN3O2S/c1-7-15-16-12(19-7)14-6-9-5-8(11(17)18-2)3-4-10(9)13/h3-5H,6H2,1-2H3,(H,14,16)
InChIKeyZOFDOPJLGXIQGZ-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.38
Rot. Bonds4

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

methyl 4-fluoro-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate (PubChem CID 133449555) has the molecular formula C12H12FN3O2S and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 4-fluoro-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate
PubChem CID133449555
Molecular FormulaC12H12FN3O2S
Molecular Weight281.31 g/mol
Exact Mass281.06
IUPAC Namemethyl 4-fluoro-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(F)c(CNc2nnc(C)s2)c1
InChIInChI=1S/C12H12FN3O2S/c1-7-15-16-12(19-7)14-6-9-5-8(11(17)18-2)3-4-10(9)13/h3-5H,6H2,1-2H3,(H,14,16)
InChIKeyZOFDOPJLGXIQGZ-UHFFFAOYSA-N
XLogP2.38
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate?
The IUPAC name of methyl 4-fluoro-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate (CID 133449555) is methyl 4-fluoro-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate is COC(=O)c1ccc(F)c(CNc2nnc(C)s2)c1.
What is the InChIKey of methyl 4-fluoro-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate?
The InChIKey is ZOFDOPJLGXIQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2S/c1-7-15-16-12(19-7)14-6-9-5-8(11(17)18-2)3-4-10(9)13/h3-5H,6H2,1-2H3,(H,14,16).
What are the key properties of methyl 4-fluoro-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate?
methyl 4-fluoro-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate has a molecular weight of 281.31 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate is sourced from PubChem (CID 133449555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).