3-[3-[4-[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid

C25H15F2N3O3S — CID 58874779

IUPAC3-[3-[4-[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc(-c3ccc(-c4csc(-c5ccc(C(F)F)cc5)n4)cc3)no2)c1
InChIInChI=1S/C25H15F2N3O3S/c26-21(27)15-6-10-17(11-7-15)24-28-20(13-34-24)14-4-8-16(9-5-14)22-29-23(33-30-22)18-2-1-3-19(12-18)25(31)32/h1-13,21H,(H,31,32)
InChIKeyIFSSGTQOHLWIMT-UHFFFAOYSA-N
MW475.48 g/mol
LogP6.83
Rot. Bonds6

About 3-[3-[4-[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid

3-[3-[4-[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid (PubChem CID 58874779) has the molecular formula C25H15F2N3O3S and a molecular weight of 475.48 g/mol. Its IUPAC name is 3-[3-[4-[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[4-[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid
PubChem CID58874779
Molecular FormulaC25H15F2N3O3S
Molecular Weight475.48 g/mol
Exact Mass475.08
IUPAC Name3-[3-[4-[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc(-c3ccc(-c4csc(-c5ccc(C(F)F)cc5)n4)cc3)no2)c1
InChIInChI=1S/C25H15F2N3O3S/c26-21(27)15-6-10-17(11-7-15)24-28-20(13-34-24)14-4-8-16(9-5-14)22-29-23(33-30-22)18-2-1-3-19(12-18)25(31)32/h1-13,21H,(H,31,32)
InChIKeyIFSSGTQOHLWIMT-UHFFFAOYSA-N
XLogP6.83
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.48
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
The IUPAC name of 3-[3-[4-[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid (CID 58874779) is 3-[3-[4-[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid.
What is the SMILES notation for 3-[3-[4-[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
The canonical SMILES for 3-[3-[4-[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid is O=C(O)c1cccc(-c2nc(-c3ccc(-c4csc(-c5ccc(C(F)F)cc5)n4)cc3)no2)c1.
What is the InChIKey of 3-[3-[4-[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
The InChIKey is IFSSGTQOHLWIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F2N3O3S/c26-21(27)15-6-10-17(11-7-15)24-28-20(13-34-24)14-4-8-16(9-5-14)22-29-23(33-30-22)18-2-1-3-19(12-18)25(31)32/h1-13,21H,(H,31,32).
What are the key properties of 3-[3-[4-[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
3-[3-[4-[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid has a molecular weight of 475.48 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid is sourced from PubChem (CID 58874779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).