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

C23H15F3N2O2S — CID 16660288

IUPAC2-[2-(4-fluoro-N-(4-fluorophenyl)anilino)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(N(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C23H15F3N2O2S/c24-15-3-1-14(2-4-15)22-20(13-21(29)30)31-23(27-22)28(18-9-5-16(25)6-10-18)19-11-7-17(26)8-12-19/h1-12H,13H2,(H,29,30)
InChIKeyVMNKSOGBAMTBBS-UHFFFAOYSA-N
MW440.45 g/mol
LogP6.32
Rot. Bonds6

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

2-[2-(4-fluoro-N-(4-fluorophenyl)anilino)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 16660288) has the molecular formula C23H15F3N2O2S and a molecular weight of 440.45 g/mol. Its IUPAC name is 2-[2-(4-fluoro-N-(4-fluorophenyl)anilino)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-fluoro-N-(4-fluorophenyl)anilino)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID16660288
Molecular FormulaC23H15F3N2O2S
Molecular Weight440.45 g/mol
Exact Mass440.08
IUPAC Name2-[2-(4-fluoro-N-(4-fluorophenyl)anilino)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(N(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C23H15F3N2O2S/c24-15-3-1-14(2-4-15)22-20(13-21(29)30)31-23(27-22)28(18-9-5-16(25)6-10-18)19-11-7-17(26)8-12-19/h1-12H,13H2,(H,29,30)
InChIKeyVMNKSOGBAMTBBS-UHFFFAOYSA-N
XLogP6.32
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.45
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoro-N-(4-fluorophenyl)anilino)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(4-fluoro-N-(4-fluorophenyl)anilino)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid (CID 16660288) is 2-[2-(4-fluoro-N-(4-fluorophenyl)anilino)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-fluoro-N-(4-fluorophenyl)anilino)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(4-fluoro-N-(4-fluorophenyl)anilino)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid is O=C(O)Cc1sc(N(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluoro-N-(4-fluorophenyl)anilino)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is VMNKSOGBAMTBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N2O2S/c24-15-3-1-14(2-4-15)22-20(13-21(29)30)31-23(27-22)28(18-9-5-16(25)6-10-18)19-11-7-17(26)8-12-19/h1-12H,13H2,(H,29,30).
What are the key properties of 2-[2-(4-fluoro-N-(4-fluorophenyl)anilino)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid?
2-[2-(4-fluoro-N-(4-fluorophenyl)anilino)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 440.45 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoro-N-(4-fluorophenyl)anilino)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 16660288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).