3-[3-(2-fluoro-4-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid

C20H18FNO3S — CID 118533491

IUPAC3-[3-(2-fluoro-4-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCOc1ccc(-c2cccc(C(CC(=O)O)c3ncc(C)s3)c2)c(F)c1
InChIInChI=1S/C20H18FNO3S/c1-12-11-22-20(26-12)17(10-19(23)24)14-5-3-4-13(8-14)16-7-6-15(25-2)9-18(16)21/h3-9,11,17H,10H2,1-2H3,(H,23,24)
InChIKeyNOOISAJSPLOLRA-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.87
Rot. Bonds6

About 3-[3-(2-fluoro-4-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid

3-[3-(2-fluoro-4-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 118533491) has the molecular formula C20H18FNO3S and a molecular weight of 371.43 g/mol. Its IUPAC name is 3-[3-(2-fluoro-4-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-(2-fluoro-4-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
PubChem CID118533491
Molecular FormulaC20H18FNO3S
Molecular Weight371.43 g/mol
Exact Mass371.10
IUPAC Name3-[3-(2-fluoro-4-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCOc1ccc(-c2cccc(C(CC(=O)O)c3ncc(C)s3)c2)c(F)c1
InChIInChI=1S/C20H18FNO3S/c1-12-11-22-20(26-12)17(10-19(23)24)14-5-3-4-13(8-14)16-7-6-15(25-2)9-18(16)21/h3-9,11,17H,10H2,1-2H3,(H,23,24)
InChIKeyNOOISAJSPLOLRA-UHFFFAOYSA-N
XLogP4.87
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(+/-)-3-[4-(4'-Trifluoromethyl-biphenyl-3-ylmethoxy)-phenyl]-3-(thiazol-2-yl)-propionic acid
CID 59132613
(3S)-3-[3-(5-tert-butyl-2-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 86281674
3-[3-(2,6-Dimethoxyphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 86281675
3-[3-Chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 86281676
3-[3-(2,6-Dimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 86281809
3-[3-Chloro-5-(2-fluoro-6-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 86281810
3-[3-Chloro-5-(5-hydroxy-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 86281812
3-[3-(2-Fluoro-3-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 86302136
3-[3-(2,3-Dihydro-1,4-benzodioxin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 86302137
2-[3-[5-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 89648941
3-[3-(5-Tert-butyl-2-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 117600490
US10227360, Example 45
CID 118326561

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-fluoro-4-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-(2-fluoro-4-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (CID 118533491) is 3-[3-(2-fluoro-4-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-(2-fluoro-4-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-(2-fluoro-4-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is COc1ccc(-c2cccc(C(CC(=O)O)c3ncc(C)s3)c2)c(F)c1.
What is the InChIKey of 3-[3-(2-fluoro-4-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The InChIKey is NOOISAJSPLOLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO3S/c1-12-11-22-20(26-12)17(10-19(23)24)14-5-3-4-13(8-14)16-7-6-15(25-2)9-18(16)21/h3-9,11,17H,10H2,1-2H3,(H,23,24).
What are the key properties of 3-[3-(2-fluoro-4-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
3-[3-(2-fluoro-4-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid has a molecular weight of 371.43 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-fluoro-4-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 118533491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).