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

C20H17F2NO3S — CID 121225052

IUPAC3-[3-(3,5-difluoro-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCOc1c(F)cc(F)cc1-c1cccc(C(CC(=O)O)c2ncc(C)s2)c1
InChIInChI=1S/C20H17F2NO3S/c1-11-10-23-20(27-11)16(9-18(24)25)13-5-3-4-12(6-13)15-7-14(21)8-17(22)19(15)26-2/h3-8,10,16H,9H2,1-2H3,(H,24,25)
InChIKeyBHQGVPLXKWAEBI-UHFFFAOYSA-N
MW389.42 g/mol
LogP5.01
Rot. Bonds6

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

3-[3-(3,5-difluoro-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 121225052) has the molecular formula C20H17F2NO3S and a molecular weight of 389.42 g/mol. Its IUPAC name is 3-[3-(3,5-difluoro-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-(3,5-difluoro-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
PubChem CID121225052
Molecular FormulaC20H17F2NO3S
Molecular Weight389.42 g/mol
Exact Mass389.09
IUPAC Name3-[3-(3,5-difluoro-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCOc1c(F)cc(F)cc1-c1cccc(C(CC(=O)O)c2ncc(C)s2)c1
InChIInChI=1S/C20H17F2NO3S/c1-11-10-23-20(27-11)16(9-18(24)25)13-5-3-4-12(6-13)15-7-14(21)8-17(22)19(15)26-2/h3-8,10,16H,9H2,1-2H3,(H,24,25)
InChIKeyBHQGVPLXKWAEBI-UHFFFAOYSA-N
XLogP5.01
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.42
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-difluoro-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-(3,5-difluoro-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (CID 121225052) is 3-[3-(3,5-difluoro-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-(3,5-difluoro-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-(3,5-difluoro-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is COc1c(F)cc(F)cc1-c1cccc(C(CC(=O)O)c2ncc(C)s2)c1.
What is the InChIKey of 3-[3-(3,5-difluoro-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The InChIKey is BHQGVPLXKWAEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO3S/c1-11-10-23-20(27-11)16(9-18(24)25)13-5-3-4-12(6-13)15-7-14(21)8-17(22)19(15)26-2/h3-8,10,16H,9H2,1-2H3,(H,24,25).
What are the key properties of 3-[3-(3,5-difluoro-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
3-[3-(3,5-difluoro-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid has a molecular weight of 389.42 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-difluoro-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 121225052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).