3-[3-fluoro-5-(2-fluoro-5-methylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid

C20H17F2NO2S — CID 118533580

IUPAC3-[3-fluoro-5-(2-fluoro-5-methylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCc1ccc(F)c(-c2cc(F)cc(C(CC(=O)O)c3ncc(C)s3)c2)c1
InChIInChI=1S/C20H17F2NO2S/c1-11-3-4-18(22)16(5-11)13-6-14(8-15(21)7-13)17(9-19(24)25)20-23-10-12(2)26-20/h3-8,10,17H,9H2,1-2H3,(H,24,25)
InChIKeyNCODPLDIOQOJOU-UHFFFAOYSA-N
MW373.42 g/mol
LogP5.31
Rot. Bonds5

About 3-[3-fluoro-5-(2-fluoro-5-methylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid

3-[3-fluoro-5-(2-fluoro-5-methylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 118533580) has the molecular formula C20H17F2NO2S and a molecular weight of 373.42 g/mol. Its IUPAC name is 3-[3-fluoro-5-(2-fluoro-5-methylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-5-(2-fluoro-5-methylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
PubChem CID118533580
Molecular FormulaC20H17F2NO2S
Molecular Weight373.42 g/mol
Exact Mass373.09
IUPAC Name3-[3-fluoro-5-(2-fluoro-5-methylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCc1ccc(F)c(-c2cc(F)cc(C(CC(=O)O)c3ncc(C)s3)c2)c1
InChIInChI=1S/C20H17F2NO2S/c1-11-3-4-18(22)16(5-11)13-6-14(8-15(21)7-13)17(9-19(24)25)20-23-10-12(2)26-20/h3-8,10,17H,9H2,1-2H3,(H,24,25)
InChIKeyNCODPLDIOQOJOU-UHFFFAOYSA-N
XLogP5.31
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.42
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-(2-fluoro-5-methylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-fluoro-5-(2-fluoro-5-methylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (CID 118533580) is 3-[3-fluoro-5-(2-fluoro-5-methylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-fluoro-5-(2-fluoro-5-methylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-fluoro-5-(2-fluoro-5-methylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is Cc1ccc(F)c(-c2cc(F)cc(C(CC(=O)O)c3ncc(C)s3)c2)c1.
What is the InChIKey of 3-[3-fluoro-5-(2-fluoro-5-methylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The InChIKey is NCODPLDIOQOJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO2S/c1-11-3-4-18(22)16(5-11)13-6-14(8-15(21)7-13)17(9-19(24)25)20-23-10-12(2)26-20/h3-8,10,17H,9H2,1-2H3,(H,24,25).
What are the key properties of 3-[3-fluoro-5-(2-fluoro-5-methylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
3-[3-fluoro-5-(2-fluoro-5-methylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid has a molecular weight of 373.42 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-(2-fluoro-5-methylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 118533580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).