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

C20H18FNO3S2 — CID 59759392

IUPAC2-[[4-[[3-(4-fluorophenyl)phenoxy]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(COc2cccc(-c3ccc(F)cc3)c2)cs1)C(=O)O
InChIInChI=1S/C20H18FNO3S2/c1-20(2,18(23)24)27-19-22-16(12-26-19)11-25-17-5-3-4-14(10-17)13-6-8-15(21)9-7-13/h3-10,12H,11H2,1-2H3,(H,23,24)
InChIKeyZLPJEIQTYREHGR-UHFFFAOYSA-N
MW403.50 g/mol
LogP5.48
Rot. Bonds7

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

2-[[4-[[3-(4-fluorophenyl)phenoxy]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 59759392) has the molecular formula C20H18FNO3S2 and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-[[4-[[3-(4-fluorophenyl)phenoxy]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[[3-(4-fluorophenyl)phenoxy]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID59759392
Molecular FormulaC20H18FNO3S2
Molecular Weight403.50 g/mol
Exact Mass403.07
IUPAC Name2-[[4-[[3-(4-fluorophenyl)phenoxy]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(COc2cccc(-c3ccc(F)cc3)c2)cs1)C(=O)O
InChIInChI=1S/C20H18FNO3S2/c1-20(2,18(23)24)27-19-22-16(12-26-19)11-25-17-5-3-4-14(10-17)13-6-8-15(21)9-7-13/h3-10,12H,11H2,1-2H3,(H,23,24)
InChIKeyZLPJEIQTYREHGR-UHFFFAOYSA-N
XLogP5.48
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[[3-(4-fluorophenyl)phenoxy]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-(4-fluorophenyl)phenoxy]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[[3-(4-fluorophenyl)phenoxy]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 59759392) is 2-[[4-[[3-(4-fluorophenyl)phenoxy]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[[3-(4-fluorophenyl)phenoxy]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[[3-(4-fluorophenyl)phenoxy]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1nc(COc2cccc(-c3ccc(F)cc3)c2)cs1)C(=O)O.
What is the InChIKey of 2-[[4-[[3-(4-fluorophenyl)phenoxy]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is ZLPJEIQTYREHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO3S2/c1-20(2,18(23)24)27-19-22-16(12-26-19)11-25-17-5-3-4-14(10-17)13-6-8-15(21)9-7-13/h3-10,12H,11H2,1-2H3,(H,23,24).
What are the key properties of 2-[[4-[[3-(4-fluorophenyl)phenoxy]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[4-[[3-(4-fluorophenyl)phenoxy]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 403.50 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-(4-fluorophenyl)phenoxy]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 59759392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).