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

C26H21F2N3O2S — CID 46229942

IUPAC2-[4-[2-(azetidin-1-yl)-4-pyridinyl]-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccnc(N2CCC2)c1
InChIInChI=1S/C26H21F2N3O2S/c27-19-6-2-16(3-7-19)24(17-4-8-20(28)9-5-17)26-30-25(21(34-26)15-23(32)33)18-10-11-29-22(14-18)31-12-1-13-31/h2-11,14,24H,1,12-13,15H2,(H,32,33)
InChIKeyQESHNZBJCSJXHC-UHFFFAOYSA-N
MW477.54 g/mol
LogP5.50
Rot. Bonds7

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

2-[4-[2-(azetidin-1-yl)-4-pyridinyl]-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid (PubChem CID 46229942) has the molecular formula C26H21F2N3O2S and a molecular weight of 477.54 g/mol. Its IUPAC name is 2-[4-[2-(azetidin-1-yl)-4-pyridinyl]-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(azetidin-1-yl)-4-pyridinyl]-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid
PubChem CID46229942
Molecular FormulaC26H21F2N3O2S
Molecular Weight477.54 g/mol
Exact Mass477.13
IUPAC Name2-[4-[2-(azetidin-1-yl)-4-pyridinyl]-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccnc(N2CCC2)c1
InChIInChI=1S/C26H21F2N3O2S/c27-19-6-2-16(3-7-19)24(17-4-8-20(28)9-5-17)26-30-25(21(34-26)15-23(32)33)18-10-11-29-22(14-18)31-12-1-13-31/h2-11,14,24H,1,12-13,15H2,(H,32,33)
InChIKeyQESHNZBJCSJXHC-UHFFFAOYSA-N
XLogP5.50
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(azetidin-1-yl)-4-pyridinyl]-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-[2-(azetidin-1-yl)-4-pyridinyl]-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid (CID 46229942) is 2-[4-[2-(azetidin-1-yl)-4-pyridinyl]-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(azetidin-1-yl)-4-pyridinyl]-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(azetidin-1-yl)-4-pyridinyl]-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid is O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccnc(N2CCC2)c1.
What is the InChIKey of 2-[4-[2-(azetidin-1-yl)-4-pyridinyl]-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is QESHNZBJCSJXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O2S/c27-19-6-2-16(3-7-19)24(17-4-8-20(28)9-5-17)26-30-25(21(34-26)15-23(32)33)18-10-11-29-22(14-18)31-12-1-13-31/h2-11,14,24H,1,12-13,15H2,(H,32,33).
What are the key properties of 2-[4-[2-(azetidin-1-yl)-4-pyridinyl]-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
2-[4-[2-(azetidin-1-yl)-4-pyridinyl]-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 477.54 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(azetidin-1-yl)-4-pyridinyl]-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 46229942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).