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

C19H15F2NO3S — CID 86299862

IUPAC3-[3-(2,5-difluoro-4-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCOc1cc(F)c(-c2cccc(C(CC(=O)O)c3nccs3)c2)cc1F
InChIInChI=1S/C19H15F2NO3S/c1-25-17-10-15(20)13(8-16(17)21)11-3-2-4-12(7-11)14(9-18(23)24)19-22-5-6-26-19/h2-8,10,14H,9H2,1H3,(H,23,24)
InChIKeyRDXANMBPIKXBEP-UHFFFAOYSA-N
MW375.40 g/mol
LogP4.70
Rot. Bonds6

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

3-[3-(2,5-difluoro-4-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (PubChem CID 86299862) has the molecular formula C19H15F2NO3S and a molecular weight of 375.40 g/mol. Its IUPAC name is 3-[3-(2,5-difluoro-4-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-(2,5-difluoro-4-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
PubChem CID86299862
Molecular FormulaC19H15F2NO3S
Molecular Weight375.40 g/mol
Exact Mass375.07
IUPAC Name3-[3-(2,5-difluoro-4-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCOc1cc(F)c(-c2cccc(C(CC(=O)O)c3nccs3)c2)cc1F
InChIInChI=1S/C19H15F2NO3S/c1-25-17-10-15(20)13(8-16(17)21)11-3-2-4-12(7-11)14(9-18(23)24)19-22-5-6-26-19/h2-8,10,14H,9H2,1H3,(H,23,24)
InChIKeyRDXANMBPIKXBEP-UHFFFAOYSA-N
XLogP4.70
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,5-difluoro-4-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-(2,5-difluoro-4-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (CID 86299862) is 3-[3-(2,5-difluoro-4-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-(2,5-difluoro-4-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-(2,5-difluoro-4-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is COc1cc(F)c(-c2cccc(C(CC(=O)O)c3nccs3)c2)cc1F.
What is the InChIKey of 3-[3-(2,5-difluoro-4-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The InChIKey is RDXANMBPIKXBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2NO3S/c1-25-17-10-15(20)13(8-16(17)21)11-3-2-4-12(7-11)14(9-18(23)24)19-22-5-6-26-19/h2-8,10,14H,9H2,1H3,(H,23,24).
What are the key properties of 3-[3-(2,5-difluoro-4-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
3-[3-(2,5-difluoro-4-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid has a molecular weight of 375.40 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,5-difluoro-4-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 86299862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).