2-[[4-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

C20H19FN2O3S2 — CID 59758863

IUPAC2-[[4-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(CCOc2ccc(-c3ccc(F)cn3)cc2)cs1)C(=O)O
InChIInChI=1S/C20H19FN2O3S2/c1-20(2,18(24)25)28-19-23-15(12-27-19)9-10-26-16-6-3-13(4-7-16)17-8-5-14(21)11-22-17/h3-8,11-12H,9-10H2,1-2H3,(H,24,25)
InChIKeyGIBLQIDSJMVFAP-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.92
Rot. Bonds8

About 2-[[4-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[4-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 59758863) has the molecular formula C20H19FN2O3S2 and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[[4-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID59758863
Molecular FormulaC20H19FN2O3S2
Molecular Weight418.52 g/mol
Exact Mass418.08
IUPAC Name2-[[4-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(CCOc2ccc(-c3ccc(F)cn3)cc2)cs1)C(=O)O
InChIInChI=1S/C20H19FN2O3S2/c1-20(2,18(24)25)28-19-23-15(12-27-19)9-10-26-16-6-3-13(4-7-16)17-8-5-14(21)11-22-17/h3-8,11-12H,9-10H2,1-2H3,(H,24,25)
InChIKeyGIBLQIDSJMVFAP-UHFFFAOYSA-N
XLogP4.92
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 59758863) is 2-[[4-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1nc(CCOc2ccc(-c3ccc(F)cn3)cc2)cs1)C(=O)O.
What is the InChIKey of 2-[[4-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is GIBLQIDSJMVFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3S2/c1-20(2,18(24)25)28-19-23-15(12-27-19)9-10-26-16-6-3-13(4-7-16)17-8-5-14(21)11-22-17/h3-8,11-12H,9-10H2,1-2H3,(H,24,25).
What are the key properties of 2-[[4-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[4-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 418.52 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 59758863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).