3-[2-[bis(4-fluorophenyl)methyl]-4-(3-fluorophenyl)-1,3-thiazol-5-yl]propanoic acid

C25H18F3NO2S — CID 46880901

IUPAC3-[2-[bis(4-fluorophenyl)methyl]-4-(3-fluorophenyl)-1,3-thiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cccc(F)c1
InChIInChI=1S/C25H18F3NO2S/c26-18-8-4-15(5-9-18)23(16-6-10-19(27)11-7-16)25-29-24(17-2-1-3-20(28)14-17)21(32-25)12-13-22(30)31/h1-11,14,23H,12-13H2,(H,30,31)
InChIKeyKOGPBHKELJXJPX-UHFFFAOYSA-N
MW453.49 g/mol
LogP6.42
Rot. Bonds7

About 3-[2-[bis(4-fluorophenyl)methyl]-4-(3-fluorophenyl)-1,3-thiazol-5-yl]propanoic acid

3-[2-[bis(4-fluorophenyl)methyl]-4-(3-fluorophenyl)-1,3-thiazol-5-yl]propanoic acid (PubChem CID 46880901) has the molecular formula C25H18F3NO2S and a molecular weight of 453.49 g/mol. Its IUPAC name is 3-[2-[bis(4-fluorophenyl)methyl]-4-(3-fluorophenyl)-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[bis(4-fluorophenyl)methyl]-4-(3-fluorophenyl)-1,3-thiazol-5-yl]propanoic acid
PubChem CID46880901
Molecular FormulaC25H18F3NO2S
Molecular Weight453.49 g/mol
Exact Mass453.10
IUPAC Name3-[2-[bis(4-fluorophenyl)methyl]-4-(3-fluorophenyl)-1,3-thiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cccc(F)c1
InChIInChI=1S/C25H18F3NO2S/c26-18-8-4-15(5-9-18)23(16-6-10-19(27)11-7-16)25-29-24(17-2-1-3-20(28)14-17)21(32-25)12-13-22(30)31/h1-11,14,23H,12-13H2,(H,30,31)
InChIKeyKOGPBHKELJXJPX-UHFFFAOYSA-N
XLogP6.42
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.49
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[bis(4-fluorophenyl)methyl]-4-(3-fluorophenyl)-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[bis(4-fluorophenyl)methyl]-4-(3-fluorophenyl)-1,3-thiazol-5-yl]propanoic acid (CID 46880901) is 3-[2-[bis(4-fluorophenyl)methyl]-4-(3-fluorophenyl)-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[bis(4-fluorophenyl)methyl]-4-(3-fluorophenyl)-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[bis(4-fluorophenyl)methyl]-4-(3-fluorophenyl)-1,3-thiazol-5-yl]propanoic acid is O=C(O)CCc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cccc(F)c1.
What is the InChIKey of 3-[2-[bis(4-fluorophenyl)methyl]-4-(3-fluorophenyl)-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is KOGPBHKELJXJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3NO2S/c26-18-8-4-15(5-9-18)23(16-6-10-19(27)11-7-16)25-29-24(17-2-1-3-20(28)14-17)21(32-25)12-13-22(30)31/h1-11,14,23H,12-13H2,(H,30,31).
What are the key properties of 3-[2-[bis(4-fluorophenyl)methyl]-4-(3-fluorophenyl)-1,3-thiazol-5-yl]propanoic acid?
3-[2-[bis(4-fluorophenyl)methyl]-4-(3-fluorophenyl)-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 453.49 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[bis(4-fluorophenyl)methyl]-4-(3-fluorophenyl)-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 46880901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).