(3-fluorophenyl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C17H12ClFN2O3S — CID 40910247

IUPAC(3-fluorophenyl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2)o1)OCc1cccc(F)c1
InChIInChI=1S/C17H12ClFN2O3S/c18-13-6-4-12(5-7-13)16-20-21-17(24-16)25-10-15(22)23-9-11-2-1-3-14(19)8-11/h1-8H,9-10H2
InChIKeyPFBRJTDRBKUOJZ-UHFFFAOYSA-N
MW378.81 g/mol
LogP4.36
Rot. Bonds6

About (3-fluorophenyl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

(3-fluorophenyl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 40910247) has the molecular formula C17H12ClFN2O3S and a molecular weight of 378.81 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID40910247
Molecular FormulaC17H12ClFN2O3S
Molecular Weight378.81 g/mol
Exact Mass378.02
IUPAC Name(3-fluorophenyl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2)o1)OCc1cccc(F)c1
InChIInChI=1S/C17H12ClFN2O3S/c18-13-6-4-12(5-7-13)16-20-21-17(24-16)25-10-15(22)23-9-11-2-1-3-14(19)8-11/h1-8H,9-10H2
InChIKeyPFBRJTDRBKUOJZ-UHFFFAOYSA-N
XLogP4.36
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of (3-fluorophenyl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 40910247) is (3-fluorophenyl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for (3-fluorophenyl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for (3-fluorophenyl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)OCc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is PFBRJTDRBKUOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O3S/c18-13-6-4-12(5-7-13)16-20-21-17(24-16)25-10-15(22)23-9-11-2-1-3-14(19)8-11/h1-8H,9-10H2.
What are the key properties of (3-fluorophenyl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
(3-fluorophenyl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 378.81 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 40910247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).