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

C21H20FNO4S2 — CID 59758817

IUPAC2-[[4-[2-[4-(4-fluorophenoxy)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(CCOc2ccc(Oc3ccc(F)cc3)cc2)cs1)C(=O)O
InChIInChI=1S/C21H20FNO4S2/c1-21(2,19(24)25)29-20-23-15(13-28-20)11-12-26-16-7-9-18(10-8-16)27-17-5-3-14(22)4-6-17/h3-10,13H,11-12H2,1-2H3,(H,24,25)
InChIKeyXEAPMWWZHDHZCQ-UHFFFAOYSA-N
MW433.53 g/mol
LogP5.65
Rot. Bonds9

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

2-[[4-[2-[4-(4-fluorophenoxy)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 59758817) has the molecular formula C21H20FNO4S2 and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-[[4-[2-[4-(4-fluorophenoxy)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[4-(4-fluorophenoxy)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID59758817
Molecular FormulaC21H20FNO4S2
Molecular Weight433.53 g/mol
Exact Mass433.08
IUPAC Name2-[[4-[2-[4-(4-fluorophenoxy)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(CCOc2ccc(Oc3ccc(F)cc3)cc2)cs1)C(=O)O
InChIInChI=1S/C21H20FNO4S2/c1-21(2,19(24)25)29-20-23-15(13-28-20)11-12-26-16-7-9-18(10-8-16)27-17-5-3-14(22)4-6-17/h3-10,13H,11-12H2,1-2H3,(H,24,25)
InChIKeyXEAPMWWZHDHZCQ-UHFFFAOYSA-N
XLogP5.65
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.65
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-(4-fluorophenoxy)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[2-[4-(4-fluorophenoxy)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 59758817) is 2-[[4-[2-[4-(4-fluorophenoxy)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[2-[4-(4-fluorophenoxy)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[2-[4-(4-fluorophenoxy)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1nc(CCOc2ccc(Oc3ccc(F)cc3)cc2)cs1)C(=O)O.
What is the InChIKey of 2-[[4-[2-[4-(4-fluorophenoxy)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is XEAPMWWZHDHZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4S2/c1-21(2,19(24)25)29-20-23-15(13-28-20)11-12-26-16-7-9-18(10-8-16)27-17-5-3-14(22)4-6-17/h3-10,13H,11-12H2,1-2H3,(H,24,25).
What are the key properties of 2-[[4-[2-[4-(4-fluorophenoxy)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[4-[2-[4-(4-fluorophenoxy)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 433.53 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-(4-fluorophenoxy)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 59758817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).