methyl 2-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate

C12H11FN2O3S — CID 103749395

IUPACmethyl 2-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(C)o2)cc1F
InChIInChI=1S/C12H11FN2O3S/c1-7-14-15-12(18-7)19-6-8-3-4-9(10(13)5-8)11(16)17-2/h3-5H,6H2,1-2H3
InChIKeyCTRGHZNROVEQMG-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.60
Rot. Bonds4

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

methyl 2-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate (PubChem CID 103749395) has the molecular formula C12H11FN2O3S and a molecular weight of 282.30 g/mol. Its IUPAC name is methyl 2-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
PubChem CID103749395
Molecular FormulaC12H11FN2O3S
Molecular Weight282.30 g/mol
Exact Mass282.05
IUPAC Namemethyl 2-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(C)o2)cc1F
InChIInChI=1S/C12H11FN2O3S/c1-7-14-15-12(18-7)19-6-8-3-4-9(10(13)5-8)11(16)17-2/h3-5H,6H2,1-2H3
InChIKeyCTRGHZNROVEQMG-UHFFFAOYSA-N
XLogP2.60
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate with MolForge

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Related Compounds

methyl 2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoate
CID 103520248
methyl 2-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 113254544
methyl 4-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698550
methyl 2-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzoate
CID 103749686
methyl 4-[(3,4-dichlorophenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698679
methyl 2-fluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzoate
CID 103749703
ethyl 5-[(4-chloro-3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 107878556
methyl 4-[(2-amino-3-methylphenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698716
methyl 2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 113429891
methyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698636
methyl 4-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanylmethyl]-2-fluorobenzoate
CID 75380413
methyl 4-(2-aminoethylsulfanylmethyl)-2-fluorobenzoate
CID 106698616

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate (CID 103749395) is methyl 2-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nnc(C)o2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate?
The InChIKey is CTRGHZNROVEQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3S/c1-7-14-15-12(18-7)19-6-8-3-4-9(10(13)5-8)11(16)17-2/h3-5H,6H2,1-2H3.
What are the key properties of methyl 2-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate?
methyl 2-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate has a molecular weight of 282.30 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 103749395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).