3-fluoro-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]benzoic acid

C18H12F4N2O2S — CID 171344204

IUPAC3-fluoro-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]benzoic acid
SMILESO=C(O)c1cc(F)cc(NCc2cnc(-c3ccc(C(F)(F)F)cc3)s2)c1
InChIInChI=1S/C18H12F4N2O2S/c19-13-5-11(17(25)26)6-14(7-13)23-8-15-9-24-16(27-15)10-1-3-12(4-2-10)18(20,21)22/h1-7,9,23H,8H2,(H,25,26)
InChIKeyHJUQYHAYOPCGOM-UHFFFAOYSA-N
MW396.37 g/mol
LogP5.28
Rot. Bonds5

About 3-fluoro-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]benzoic acid

3-fluoro-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]benzoic acid (PubChem CID 171344204) has the molecular formula C18H12F4N2O2S and a molecular weight of 396.37 g/mol. Its IUPAC name is 3-fluoro-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]benzoic acid
PubChem CID171344204
Molecular FormulaC18H12F4N2O2S
Molecular Weight396.37 g/mol
Exact Mass396.06
IUPAC Name3-fluoro-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]benzoic acid
SMILESO=C(O)c1cc(F)cc(NCc2cnc(-c3ccc(C(F)(F)F)cc3)s2)c1
InChIInChI=1S/C18H12F4N2O2S/c19-13-5-11(17(25)26)6-14(7-13)23-8-15-9-24-16(27-15)10-1-3-12(4-2-10)18(20,21)22/h1-7,9,23H,8H2,(H,25,26)
InChIKeyHJUQYHAYOPCGOM-UHFFFAOYSA-N
XLogP5.28
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.37
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]benzoic acid?
The IUPAC name of 3-fluoro-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]benzoic acid (CID 171344204) is 3-fluoro-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]benzoic acid?
The canonical SMILES for 3-fluoro-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]benzoic acid is O=C(O)c1cc(F)cc(NCc2cnc(-c3ccc(C(F)(F)F)cc3)s2)c1.
What is the InChIKey of 3-fluoro-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]benzoic acid?
The InChIKey is HJUQYHAYOPCGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N2O2S/c19-13-5-11(17(25)26)6-14(7-13)23-8-15-9-24-16(27-15)10-1-3-12(4-2-10)18(20,21)22/h1-7,9,23H,8H2,(H,25,26).
What are the key properties of 3-fluoro-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]benzoic acid?
3-fluoro-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]benzoic acid has a molecular weight of 396.37 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]benzoic acid is sourced from PubChem (CID 171344204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).