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

C25H16F2N2O2S — CID 46230425

IUPAC2-[2-[bis(4-fluorophenyl)methyl]-4-(3-cyanophenyl)-1,3-thiazol-5-yl]acetic acid
SMILESN#Cc1cccc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)c1
InChIInChI=1S/C25H16F2N2O2S/c26-19-8-4-16(5-9-19)23(17-6-10-20(27)11-7-17)25-29-24(21(32-25)13-22(30)31)18-3-1-2-15(12-18)14-28/h1-12,23H,13H2,(H,30,31)
InChIKeyKVCRJXXYQIMWOL-UHFFFAOYSA-N
MW446.48 g/mol
LogP5.77
Rot. Bonds6

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

2-[2-[bis(4-fluorophenyl)methyl]-4-(3-cyanophenyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 46230425) has the molecular formula C25H16F2N2O2S and a molecular weight of 446.48 g/mol. Its IUPAC name is 2-[2-[bis(4-fluorophenyl)methyl]-4-(3-cyanophenyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(4-fluorophenyl)methyl]-4-(3-cyanophenyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID46230425
Molecular FormulaC25H16F2N2O2S
Molecular Weight446.48 g/mol
Exact Mass446.09
IUPAC Name2-[2-[bis(4-fluorophenyl)methyl]-4-(3-cyanophenyl)-1,3-thiazol-5-yl]acetic acid
SMILESN#Cc1cccc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)c1
InChIInChI=1S/C25H16F2N2O2S/c26-19-8-4-16(5-9-19)23(17-6-10-20(27)11-7-17)25-29-24(21(32-25)13-22(30)31)18-3-1-2-15(12-18)14-28/h1-12,23H,13H2,(H,30,31)
InChIKeyKVCRJXXYQIMWOL-UHFFFAOYSA-N
XLogP5.77
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.48
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(4-fluorophenyl)methyl]-4-(3-cyanophenyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[bis(4-fluorophenyl)methyl]-4-(3-cyanophenyl)-1,3-thiazol-5-yl]acetic acid (CID 46230425) is 2-[2-[bis(4-fluorophenyl)methyl]-4-(3-cyanophenyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[bis(4-fluorophenyl)methyl]-4-(3-cyanophenyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[bis(4-fluorophenyl)methyl]-4-(3-cyanophenyl)-1,3-thiazol-5-yl]acetic acid is N#Cc1cccc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)c1.
What is the InChIKey of 2-[2-[bis(4-fluorophenyl)methyl]-4-(3-cyanophenyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is KVCRJXXYQIMWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F2N2O2S/c26-19-8-4-16(5-9-19)23(17-6-10-20(27)11-7-17)25-29-24(21(32-25)13-22(30)31)18-3-1-2-15(12-18)14-28/h1-12,23H,13H2,(H,30,31).
What are the key properties of 2-[2-[bis(4-fluorophenyl)methyl]-4-(3-cyanophenyl)-1,3-thiazol-5-yl]acetic acid?
2-[2-[bis(4-fluorophenyl)methyl]-4-(3-cyanophenyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 446.48 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(4-fluorophenyl)methyl]-4-(3-cyanophenyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 46230425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).