methyl 4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanylmethyl]-2-fluorobenzoate

C16H19FN2O3S — CID 84587224

IUPACmethyl 4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanylmethyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CSCc2nnc(C(C)(C)C)o2)cc1F
InChIInChI=1S/C16H19FN2O3S/c1-16(2,3)15-19-18-13(22-15)9-23-8-10-5-6-11(12(17)7-10)14(20)21-4/h5-7H,8-9H2,1-4H3
InChIKeyPSXYPQLNNADZJF-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.73
Rot. Bonds5

About methyl 4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanylmethyl]-2-fluorobenzoate

methyl 4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanylmethyl]-2-fluorobenzoate (PubChem CID 84587224) has the molecular formula C16H19FN2O3S and a molecular weight of 338.40 g/mol. Its IUPAC name is methyl 4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanylmethyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanylmethyl]-2-fluorobenzoate
PubChem CID84587224
Molecular FormulaC16H19FN2O3S
Molecular Weight338.40 g/mol
Exact Mass338.11
IUPAC Namemethyl 4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanylmethyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CSCc2nnc(C(C)(C)C)o2)cc1F
InChIInChI=1S/C16H19FN2O3S/c1-16(2,3)15-19-18-13(22-15)9-23-8-10-5-6-11(12(17)7-10)14(20)21-4/h5-7H,8-9H2,1-4H3
InChIKeyPSXYPQLNNADZJF-UHFFFAOYSA-N
XLogP3.73
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanylmethyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanylmethyl]-2-fluorobenzoate (CID 84587224) is methyl 4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanylmethyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanylmethyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanylmethyl]-2-fluorobenzoate is COC(=O)c1ccc(CSCc2nnc(C(C)(C)C)o2)cc1F.
What is the InChIKey of methyl 4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanylmethyl]-2-fluorobenzoate?
The InChIKey is PSXYPQLNNADZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3S/c1-16(2,3)15-19-18-13(22-15)9-23-8-10-5-6-11(12(17)7-10)14(20)21-4/h5-7H,8-9H2,1-4H3.
What are the key properties of methyl 4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanylmethyl]-2-fluorobenzoate?
methyl 4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanylmethyl]-2-fluorobenzoate has a molecular weight of 338.40 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanylmethyl]-2-fluorobenzoate is sourced from PubChem (CID 84587224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).