5-[(5-chlorothiophen-2-yl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C14H8ClF3N2O3S2 — CID 30849704

IUPAC5-[(5-chlorothiophen-2-yl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESO=S(=O)(Cc1nc(-c2cccc(C(F)(F)F)c2)no1)c1ccc(Cl)s1
InChIInChI=1S/C14H8ClF3N2O3S2/c15-10-4-5-12(24-10)25(21,22)7-11-19-13(20-23-11)8-2-1-3-9(6-8)14(16,17)18/h1-6H,7H2
InChIKeyXLSZALRNWQIKBK-UHFFFAOYSA-N
MW408.81 g/mol
LogP4.44
Rot. Bonds4

About 5-[(5-chlorothiophen-2-yl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-[(5-chlorothiophen-2-yl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 30849704) has the molecular formula C14H8ClF3N2O3S2 and a molecular weight of 408.81 g/mol. Its IUPAC name is 5-[(5-chlorothiophen-2-yl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(5-chlorothiophen-2-yl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID30849704
Molecular FormulaC14H8ClF3N2O3S2
Molecular Weight408.81 g/mol
Exact Mass407.96
IUPAC Name5-[(5-chlorothiophen-2-yl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESO=S(=O)(Cc1nc(-c2cccc(C(F)(F)F)c2)no1)c1ccc(Cl)s1
InChIInChI=1S/C14H8ClF3N2O3S2/c15-10-4-5-12(24-10)25(21,22)7-11-19-13(20-23-11)8-2-1-3-9(6-8)14(16,17)18/h1-6H,7H2
InChIKeyXLSZALRNWQIKBK-UHFFFAOYSA-N
XLogP4.44
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.81
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chlorothiophen-2-yl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(5-chlorothiophen-2-yl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 30849704) is 5-[(5-chlorothiophen-2-yl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(5-chlorothiophen-2-yl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(5-chlorothiophen-2-yl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is O=S(=O)(Cc1nc(-c2cccc(C(F)(F)F)c2)no1)c1ccc(Cl)s1.
What is the InChIKey of 5-[(5-chlorothiophen-2-yl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is XLSZALRNWQIKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N2O3S2/c15-10-4-5-12(24-10)25(21,22)7-11-19-13(20-23-11)8-2-1-3-9(6-8)14(16,17)18/h1-6H,7H2.
What are the key properties of 5-[(5-chlorothiophen-2-yl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[(5-chlorothiophen-2-yl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 408.81 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chlorothiophen-2-yl)sulfonylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 30849704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).