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

C25H17FN2O2S — CID 46229807

IUPAC2-[2-[[2-(3-cyanophenyl)phenyl]methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
SMILESN#Cc1cccc(-c2ccccc2Cc2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)c1
InChIInChI=1S/C25H17FN2O2S/c26-20-10-8-17(9-11-20)25-22(14-24(29)30)31-23(28-25)13-19-5-1-2-7-21(19)18-6-3-4-16(12-18)15-27/h1-12H,13-14H2,(H,29,30)
InChIKeySYRMYDRBDXUBHO-UHFFFAOYSA-N
MW428.49 g/mol
LogP5.71
Rot. Bonds6

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

2-[2-[[2-(3-cyanophenyl)phenyl]methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 46229807) has the molecular formula C25H17FN2O2S and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[2-[[2-(3-cyanophenyl)phenyl]methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(3-cyanophenyl)phenyl]methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID46229807
Molecular FormulaC25H17FN2O2S
Molecular Weight428.49 g/mol
Exact Mass428.10
IUPAC Name2-[2-[[2-(3-cyanophenyl)phenyl]methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
SMILESN#Cc1cccc(-c2ccccc2Cc2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)c1
InChIInChI=1S/C25H17FN2O2S/c26-20-10-8-17(9-11-20)25-22(14-24(29)30)31-23(28-25)13-19-5-1-2-7-21(19)18-6-3-4-16(12-18)15-27/h1-12H,13-14H2,(H,29,30)
InChIKeySYRMYDRBDXUBHO-UHFFFAOYSA-N
XLogP5.71
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
2-(2-((4-Cyanophenyl)(phenyl)amino)-4-(4-fluorophenyl)thiazol-5-yl)acetic acid
CID 16660133
5-Thiazoleacetic acid, 2-methyl-4-phenyl-
CID 214800
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
2-(2-((4-Chlorophenyl)(phenyl)methyl)-4-(4-fluorophenyl)thiazol-5-yl)acetic acid
CID 11495838
2-(2-(Bis(4-fluorophenyl)methyl)-4-(3,4-difluorophenyl)thiazol-5-yl)acetic acid
CID 11496258
2-(2-Benzhydryl-4-(4-chlorophenyl)thiazol-5-yl)acetic acid
CID 11517351
2-(2-Benzhydryl-4-(3,4-difluorophenyl)thiazol-5-yl)acetic acid
CID 11531874
2-(2-(Bis(4-fluorophenyl)methyl)-4-(4-fluorophenyl)thiazol-5-yl)acetic acid
CID 11568356
2-(4-(4-Chlorophenyl)-2-((4-chlorophenyl)(phenyl)methyl)thiazol-5-yl)acetic acid
CID 11590561

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(3-cyanophenyl)phenyl]methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[[2-(3-cyanophenyl)phenyl]methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid (CID 46229807) is 2-[2-[[2-(3-cyanophenyl)phenyl]methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(3-cyanophenyl)phenyl]methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-(3-cyanophenyl)phenyl]methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid is N#Cc1cccc(-c2ccccc2Cc2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)c1.
What is the InChIKey of 2-[2-[[2-(3-cyanophenyl)phenyl]methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is SYRMYDRBDXUBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN2O2S/c26-20-10-8-17(9-11-20)25-22(14-24(29)30)31-23(28-25)13-19-5-1-2-7-21(19)18-6-3-4-16(12-18)15-27/h1-12H,13-14H2,(H,29,30).
What are the key properties of 2-[2-[[2-(3-cyanophenyl)phenyl]methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid?
2-[2-[[2-(3-cyanophenyl)phenyl]methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 428.49 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(3-cyanophenyl)phenyl]methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 46229807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).