3-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C23H20F3N3O4S2 — CID 135961964

IUPAC3-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CS(=O)(=O)c1ccc(-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C23H20F3N3O4S2/c1-2-3-4-18-19(34-21(27-18)15-5-9-16(10-6-15)23(24,25)26)13-35(31,32)17-11-7-14(8-12-17)20-28-22(30)33-29-20/h5-12H,2-4,13H2,1H3,(H,28,29,30)
InChIKeyDEQGPRLOFPMWPM-UHFFFAOYSA-N
MW523.56 g/mol
LogP5.49
Rot. Bonds8

About 3-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135961964) has the molecular formula C23H20F3N3O4S2 and a molecular weight of 523.56 g/mol. Its IUPAC name is 3-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135961964
Molecular FormulaC23H20F3N3O4S2
Molecular Weight523.56 g/mol
Exact Mass523.08
IUPAC Name3-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CS(=O)(=O)c1ccc(-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C23H20F3N3O4S2/c1-2-3-4-18-19(34-21(27-18)15-5-9-16(10-6-15)23(24,25)26)13-35(31,32)17-11-7-14(8-12-17)20-28-22(30)33-29-20/h5-12H,2-4,13H2,1H3,(H,28,29,30)
InChIKeyDEQGPRLOFPMWPM-UHFFFAOYSA-N
XLogP5.49
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 135961964) is 3-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one is CCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CS(=O)(=O)c1ccc(-c2noc(=O)[nH]2)cc1.
What is the InChIKey of 3-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is DEQGPRLOFPMWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4S2/c1-2-3-4-18-19(34-21(27-18)15-5-9-16(10-6-15)23(24,25)26)13-35(31,32)17-11-7-14(8-12-17)20-28-22(30)33-29-20/h5-12H,2-4,13H2,1H3,(H,28,29,30).
What are the key properties of 3-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 523.56 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135961964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).