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

C20H19NO3S — CID 121225016

IUPAC3-[3-(2-methoxy-5-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCOc1ccc(C)cc1-c1cccc(C(CC(=O)O)c2nccs2)c1
InChIInChI=1S/C20H19NO3S/c1-13-6-7-18(24-2)16(10-13)14-4-3-5-15(11-14)17(12-19(22)23)20-21-8-9-25-20/h3-11,17H,12H2,1-2H3,(H,22,23)
InChIKeyIWBHFKLPIUEPJX-UHFFFAOYSA-N
MW353.44 g/mol
LogP4.73
Rot. Bonds6

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

3-[3-(2-methoxy-5-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (PubChem CID 121225016) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is 3-[3-(2-methoxy-5-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-(2-methoxy-5-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
PubChem CID121225016
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name3-[3-(2-methoxy-5-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCOc1ccc(C)cc1-c1cccc(C(CC(=O)O)c2nccs2)c1
InChIInChI=1S/C20H19NO3S/c1-13-6-7-18(24-2)16(10-13)14-4-3-5-15(11-14)17(12-19(22)23)20-21-8-9-25-20/h3-11,17H,12H2,1-2H3,(H,22,23)
InChIKeyIWBHFKLPIUEPJX-UHFFFAOYSA-N
XLogP4.73
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 121225018
3-[3-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 121225040
3-(3-pyridin-3-ylphenyl)-3-(1,3-thiazol-2-yl)propanoic acid
CID 118533606
3-[3-[5-(hydroxymethyl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid
CID 121225122
3-[3-fluoro-5-(2-methoxy-5-methylphenyl)phenyl]-3-(1,3-oxazol-2-yl)propanoic acid
CID 121225086
(3S)-3-amino-3-[3-(2,5-dimethoxyphenyl)phenyl]propanoic acid
CID 135366938
3-[3-(2-methoxyphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid
CID 121225121
3-[3-[5-(2-hydroxy-2-methylpropyl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid
CID 129094462
3-(2-methoxy-5-methylphenyl)phenol
CID 39243395
4-[3-(2-methoxy-5-methylphenyl)phenyl]butan-2-one
CID 82541048
3-[3-chloro-5-(5-fluoro-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 121225063
2-methoxy-5-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methoxy-5-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-(2-methoxy-5-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (CID 121225016) is 3-[3-(2-methoxy-5-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-(2-methoxy-5-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-(2-methoxy-5-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is COc1ccc(C)cc1-c1cccc(C(CC(=O)O)c2nccs2)c1.
What is the InChIKey of 3-[3-(2-methoxy-5-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The InChIKey is IWBHFKLPIUEPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-13-6-7-18(24-2)16(10-13)14-4-3-5-15(11-14)17(12-19(22)23)20-21-8-9-25-20/h3-11,17H,12H2,1-2H3,(H,22,23).
What are the key properties of 3-[3-(2-methoxy-5-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
3-[3-(2-methoxy-5-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid has a molecular weight of 353.44 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methoxy-5-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 121225016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).