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

C22H21FN2O4S2 — CID 59758995

IUPAC2-[[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(CCOc2ccc(NC(=O)c3ccc(F)cc3)cc2)cs1)C(=O)O
InChIInChI=1S/C22H21FN2O4S2/c1-22(2,20(27)28)31-21-25-17(13-30-21)11-12-29-18-9-7-16(8-10-18)24-19(26)14-3-5-15(23)6-4-14/h3-10,13H,11-12H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyOTKUVJCRFORAEH-UHFFFAOYSA-N
MW460.55 g/mol
LogP5.11
Rot. Bonds9

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

2-[[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 59758995) has the molecular formula C22H21FN2O4S2 and a molecular weight of 460.55 g/mol. Its IUPAC name is 2-[[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID59758995
Molecular FormulaC22H21FN2O4S2
Molecular Weight460.55 g/mol
Exact Mass460.09
IUPAC Name2-[[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(CCOc2ccc(NC(=O)c3ccc(F)cc3)cc2)cs1)C(=O)O
InChIInChI=1S/C22H21FN2O4S2/c1-22(2,20(27)28)31-21-25-17(13-30-21)11-12-29-18-9-7-16(8-10-18)24-19(26)14-3-5-15(23)6-4-14/h3-10,13H,11-12H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyOTKUVJCRFORAEH-UHFFFAOYSA-N
XLogP5.11
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-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-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 59758995) is 2-[[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1nc(CCOc2ccc(NC(=O)c3ccc(F)cc3)cc2)cs1)C(=O)O.
What is the InChIKey of 2-[[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is OTKUVJCRFORAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4S2/c1-22(2,20(27)28)31-21-25-17(13-30-21)11-12-29-18-9-7-16(8-10-18)24-19(26)14-3-5-15(23)6-4-14/h3-10,13H,11-12H2,1-2H3,(H,24,26)(H,27,28).
What are the key properties of 2-[[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 460.55 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 59758995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).