(4-chlorophenyl)-oxo-propan-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane

C19H17ClF3N3O2S — CID 153332530

IUPAC(4-chlorophenyl)-oxo-propan-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane
SMILESCC(C)S(=O)(=NCc1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClF3N3O2S/c1-12(2)29(27,16-9-7-15(20)8-10-16)24-11-13-3-5-14(6-4-13)17-25-18(28-26-17)19(21,22)23/h3-10,12H,11H2,1-2H3
InChIKeyLMGYCWHLHSWPCX-UHFFFAOYSA-N
MW443.88 g/mol
LogP5.84
Rot. Bonds5

About (4-chlorophenyl)-oxo-propan-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane

(4-chlorophenyl)-oxo-propan-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane (PubChem CID 153332530) has the molecular formula C19H17ClF3N3O2S and a molecular weight of 443.88 g/mol. Its IUPAC name is (4-chlorophenyl)-oxo-propan-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane.

Molecular Properties

Compound Name(4-chlorophenyl)-oxo-propan-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane
PubChem CID153332530
Molecular FormulaC19H17ClF3N3O2S
Molecular Weight443.88 g/mol
Exact Mass443.07
IUPAC Name(4-chlorophenyl)-oxo-propan-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane
SMILESCC(C)S(=O)(=NCc1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClF3N3O2S/c1-12(2)29(27,16-9-7-15(20)8-10-16)24-11-13-3-5-14(6-4-13)17-25-18(28-26-17)19(21,22)23/h3-10,12H,11H2,1-2H3
InChIKeyLMGYCWHLHSWPCX-UHFFFAOYSA-N
XLogP5.84
TPSA68.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.88
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-oxo-propan-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane?
The IUPAC name of (4-chlorophenyl)-oxo-propan-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane (CID 153332530) is (4-chlorophenyl)-oxo-propan-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane.
What is the SMILES notation for (4-chlorophenyl)-oxo-propan-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane?
The canonical SMILES for (4-chlorophenyl)-oxo-propan-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane is CC(C)S(=O)(=NCc1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)-oxo-propan-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane?
The InChIKey is LMGYCWHLHSWPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O2S/c1-12(2)29(27,16-9-7-15(20)8-10-16)24-11-13-3-5-14(6-4-13)17-25-18(28-26-17)19(21,22)23/h3-10,12H,11H2,1-2H3.
What are the key properties of (4-chlorophenyl)-oxo-propan-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane?
(4-chlorophenyl)-oxo-propan-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane has a molecular weight of 443.88 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-oxo-propan-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane is sourced from PubChem (CID 153332530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).