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

C25H20FNO2S — CID 46880900

IUPAC2-[2-(1,1-diphenylethyl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
SMILESCC(c1ccccc1)(c1ccccc1)c1nc(-c2ccc(F)cc2)c(CC(=O)O)s1
InChIInChI=1S/C25H20FNO2S/c1-25(18-8-4-2-5-9-18,19-10-6-3-7-11-19)24-27-23(21(30-24)16-22(28)29)17-12-14-20(26)15-13-17/h2-15H,16H2,1H3,(H,28,29)
InChIKeyNKUNQYZWFFFZEA-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.93
Rot. Bonds6

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

2-[2-(1,1-diphenylethyl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 46880900) has the molecular formula C25H20FNO2S and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[2-(1,1-diphenylethyl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(1,1-diphenylethyl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID46880900
Molecular FormulaC25H20FNO2S
Molecular Weight417.51 g/mol
Exact Mass417.12
IUPAC Name2-[2-(1,1-diphenylethyl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
SMILESCC(c1ccccc1)(c1ccccc1)c1nc(-c2ccc(F)cc2)c(CC(=O)O)s1
InChIInChI=1S/C25H20FNO2S/c1-25(18-8-4-2-5-9-18,19-10-6-3-7-11-19)24-27-23(21(30-24)16-22(28)29)17-12-14-20(26)15-13-17/h2-15H,16H2,1H3,(H,28,29)
InChIKeyNKUNQYZWFFFZEA-UHFFFAOYSA-N
XLogP5.93
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-diphenylethyl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(1,1-diphenylethyl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid (CID 46880900) is 2-[2-(1,1-diphenylethyl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(1,1-diphenylethyl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(1,1-diphenylethyl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid is CC(c1ccccc1)(c1ccccc1)c1nc(-c2ccc(F)cc2)c(CC(=O)O)s1.
What is the InChIKey of 2-[2-(1,1-diphenylethyl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is NKUNQYZWFFFZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO2S/c1-25(18-8-4-2-5-9-18,19-10-6-3-7-11-19)24-27-23(21(30-24)16-22(28)29)17-12-14-20(26)15-13-17/h2-15H,16H2,1H3,(H,28,29).
What are the key properties of 2-[2-(1,1-diphenylethyl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid?
2-[2-(1,1-diphenylethyl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 417.51 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-diphenylethyl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 46880900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).