2-[2-[bis(4-fluorophenyl)methyl]-4-(2,6-difluoro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid

C23H14F4N2O2S — CID 46229847

IUPAC2-[2-[bis(4-fluorophenyl)methyl]-4-(2,6-difluoro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cc(F)nc(F)c1
InChIInChI=1S/C23H14F4N2O2S/c24-15-5-1-12(2-6-15)21(13-3-7-16(25)8-4-13)23-29-22(17(32-23)11-20(30)31)14-9-18(26)28-19(27)10-14/h1-10,21H,11H2,(H,30,31)
InChIKeyKZXJZDPMJGQOPX-UHFFFAOYSA-N
MW458.44 g/mol
LogP5.57
Rot. Bonds6

About 2-[2-[bis(4-fluorophenyl)methyl]-4-(2,6-difluoro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid

2-[2-[bis(4-fluorophenyl)methyl]-4-(2,6-difluoro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 46229847) has the molecular formula C23H14F4N2O2S and a molecular weight of 458.44 g/mol. Its IUPAC name is 2-[2-[bis(4-fluorophenyl)methyl]-4-(2,6-difluoro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(4-fluorophenyl)methyl]-4-(2,6-difluoro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID46229847
Molecular FormulaC23H14F4N2O2S
Molecular Weight458.44 g/mol
Exact Mass458.07
IUPAC Name2-[2-[bis(4-fluorophenyl)methyl]-4-(2,6-difluoro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cc(F)nc(F)c1
InChIInChI=1S/C23H14F4N2O2S/c24-15-5-1-12(2-6-15)21(13-3-7-16(25)8-4-13)23-29-22(17(32-23)11-20(30)31)14-9-18(26)28-19(27)10-14/h1-10,21H,11H2,(H,30,31)
InChIKeyKZXJZDPMJGQOPX-UHFFFAOYSA-N
XLogP5.57
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-Diphenyl-1,3-thiazol-5-yl)acetic acid
CID 2763923
2-(2-Benzhydryl-4-phenylthiazol-5-yl)acetic acid
CID 46230226
(3-Cyano-6-thiophen-2-yl-4-trifluoromethyl-pyridin-2-ylsulfanyl)-phenyl-acetic acid
CID 3154832
2-(2-(Diphenylamino)-4-(4-fluorophenyl)thiazol-5-yl)acetic acid
CID 16660132
2-(2-(Bis(4-fluorophenyl)amino)-4-(4-fluorophenyl)thiazol-5-yl)acetic acid
CID 16660288
2-(2-(Diphenylamino)-4-(3-fluorophenyl)thiazol-5-yl)acetic acid
CID 16660289
2-(2-(Bis(4-fluorophenyl)methyl)-4-(2-fluoropyridin-4-yl)thiazol-5-yl)acetic acid
CID 46229845
5-Thiazoleacetic acid, 2-methyl-4-phenyl-
CID 214800
2-[4-(4-Methylphenyl)-2-(pyridin-3-yl)-1,3-thiazol-5-yl]acetic acid
CID 1955694
2-[3-Cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-2-phenyl-ethanoic acid
CID 1086251
2-(2-(1,1-Diphenylethyl)-4-(4-fluorophenyl)thiazol-5-yl)acetic acid
CID 46880900
3-(2-(Bis(4-fluorophenyl)methyl)-4-(3-fluorophenyl)thiazol-5-yl)propanoic acid
CID 46880901

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(4-fluorophenyl)methyl]-4-(2,6-difluoro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[bis(4-fluorophenyl)methyl]-4-(2,6-difluoro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid (CID 46229847) is 2-[2-[bis(4-fluorophenyl)methyl]-4-(2,6-difluoro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[bis(4-fluorophenyl)methyl]-4-(2,6-difluoro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[bis(4-fluorophenyl)methyl]-4-(2,6-difluoro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid is O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cc(F)nc(F)c1.
What is the InChIKey of 2-[2-[bis(4-fluorophenyl)methyl]-4-(2,6-difluoro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is KZXJZDPMJGQOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F4N2O2S/c24-15-5-1-12(2-6-15)21(13-3-7-16(25)8-4-13)23-29-22(17(32-23)11-20(30)31)14-9-18(26)28-19(27)10-14/h1-10,21H,11H2,(H,30,31).
What are the key properties of 2-[2-[bis(4-fluorophenyl)methyl]-4-(2,6-difluoro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid?
2-[2-[bis(4-fluorophenyl)methyl]-4-(2,6-difluoro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 458.44 g/mol, XLogP of 5.57, 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-(2,6-difluoro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 46229847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).