3-[3-(2,3-dimethylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid

C20H19NO2S — CID 86301986

IUPAC3-[3-(2,3-dimethylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCc1cccc(-c2cccc(C(CC(=O)O)c3nccs3)c2)c1C
InChIInChI=1S/C20H19NO2S/c1-13-5-3-8-17(14(13)2)15-6-4-7-16(11-15)18(12-19(22)23)20-21-9-10-24-20/h3-11,18H,12H2,1-2H3,(H,22,23)
InChIKeyBUFBZQNYUFQNEX-UHFFFAOYSA-N
MW337.44 g/mol
LogP5.03
Rot. Bonds5

About 3-[3-(2,3-dimethylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid

3-[3-(2,3-dimethylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (PubChem CID 86301986) has the molecular formula C20H19NO2S and a molecular weight of 337.44 g/mol. Its IUPAC name is 3-[3-(2,3-dimethylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-(2,3-dimethylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
PubChem CID86301986
Molecular FormulaC20H19NO2S
Molecular Weight337.44 g/mol
Exact Mass337.11
IUPAC Name3-[3-(2,3-dimethylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCc1cccc(-c2cccc(C(CC(=O)O)c3nccs3)c2)c1C
InChIInChI=1S/C20H19NO2S/c1-13-5-3-8-17(14(13)2)15-6-4-7-16(11-15)18(12-19(22)23)20-21-9-10-24-20/h3-11,18H,12H2,1-2H3,(H,22,23)
InChIKeyBUFBZQNYUFQNEX-UHFFFAOYSA-N
XLogP5.03
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.44
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(3-Methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 86301830
3-[3-(2-Chloro-3-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 86301831
3-[3-(3-Chlorophenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 86301832
3-[3-Chloro-5-(2-fluorophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533518
3-[3-Fluoro-5-(2-fluorophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533527
3-[3-Chloro-5-(2-fluoro-3-methylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533547
3-[3-(2,5-Difluorophenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533566
3-[3-Fluoro-5-(2-fluoro-5-methylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533580
3-[3-(5-Chloro-2-fluorophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533591
3-[3-(2-Acetylphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533597
3-[3-Chloro-5-(2-fluoro-5-methylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533600
3-[3-(2-Fluorophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533633

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dimethylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-(2,3-dimethylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (CID 86301986) is 3-[3-(2,3-dimethylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-(2,3-dimethylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-(2,3-dimethylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is Cc1cccc(-c2cccc(C(CC(=O)O)c3nccs3)c2)c1C.
What is the InChIKey of 3-[3-(2,3-dimethylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The InChIKey is BUFBZQNYUFQNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2S/c1-13-5-3-8-17(14(13)2)15-6-4-7-16(11-15)18(12-19(22)23)20-21-9-10-24-20/h3-11,18H,12H2,1-2H3,(H,22,23).
What are the key properties of 3-[3-(2,3-dimethylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
3-[3-(2,3-dimethylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid has a molecular weight of 337.44 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dimethylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 86301986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).