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

C18H15FN2O2S — CID 118533556

IUPAC3-[3-(3-fluoro-4-pyridinyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCc1cnc(C(CC(=O)O)c2cccc(-c3ccncc3F)c2)s1
InChIInChI=1S/C18H15FN2O2S/c1-11-9-21-18(24-11)15(8-17(22)23)13-4-2-3-12(7-13)14-5-6-20-10-16(14)19/h2-7,9-10,15H,8H2,1H3,(H,22,23)
InChIKeyKXBNXILRSRNRBB-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.26
Rot. Bonds5

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

3-[3-(3-fluoro-4-pyridinyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 118533556) has the molecular formula C18H15FN2O2S and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-[3-(3-fluoro-4-pyridinyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-(3-fluoro-4-pyridinyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
PubChem CID118533556
Molecular FormulaC18H15FN2O2S
Molecular Weight342.40 g/mol
Exact Mass342.08
IUPAC Name3-[3-(3-fluoro-4-pyridinyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCc1cnc(C(CC(=O)O)c2cccc(-c3ccncc3F)c2)s1
InChIInChI=1S/C18H15FN2O2S/c1-11-9-21-18(24-11)15(8-17(22)23)13-4-2-3-12(7-13)14-5-6-20-10-16(14)19/h2-7,9-10,15H,8H2,1H3,(H,22,23)
InChIKeyKXBNXILRSRNRBB-UHFFFAOYSA-N
XLogP4.26
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-fluoro-4-pyridinyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-(3-fluoro-4-pyridinyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (CID 118533556) is 3-[3-(3-fluoro-4-pyridinyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-(3-fluoro-4-pyridinyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-(3-fluoro-4-pyridinyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is Cc1cnc(C(CC(=O)O)c2cccc(-c3ccncc3F)c2)s1.
What is the InChIKey of 3-[3-(3-fluoro-4-pyridinyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The InChIKey is KXBNXILRSRNRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O2S/c1-11-9-21-18(24-11)15(8-17(22)23)13-4-2-3-12(7-13)14-5-6-20-10-16(14)19/h2-7,9-10,15H,8H2,1H3,(H,22,23).
What are the key properties of 3-[3-(3-fluoro-4-pyridinyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
3-[3-(3-fluoro-4-pyridinyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid has a molecular weight of 342.40 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-fluoro-4-pyridinyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 118533556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).