2-[2-[S-amino-N-[2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfonimidoyl]-1,3-thiazol-5-yl]-2-methylpropanoic acid

C21H28FN3O4S2 — CID 167359032

IUPAC2-[2-[S-amino-N-[2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfonimidoyl]-1,3-thiazol-5-yl]-2-methylpropanoic acid
SMILESCC(C)c1ccc(F)c(C(C)C)c1CC(=O)N=S(N)(=O)c1ncc(C(C)(C)C(=O)O)s1
InChIInChI=1S/C21H28FN3O4S2/c1-11(2)13-7-8-15(22)18(12(3)4)14(13)9-17(26)25-31(23,29)20-24-10-16(30-20)21(5,6)19(27)28/h7-8,10-12H,9H2,1-6H3,(H,27,28)(H2,23,25,26,29)
InChIKeyAGHRHBIJCLFZEW-UHFFFAOYSA-N
MW469.60 g/mol
LogP4.36
Rot. Bonds7

About 2-[2-[S-amino-N-[2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfonimidoyl]-1,3-thiazol-5-yl]-2-methylpropanoic acid

2-[2-[S-amino-N-[2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfonimidoyl]-1,3-thiazol-5-yl]-2-methylpropanoic acid (PubChem CID 167359032) has the molecular formula C21H28FN3O4S2 and a molecular weight of 469.60 g/mol. Its IUPAC name is 2-[2-[S-amino-N-[2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfonimidoyl]-1,3-thiazol-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-[S-amino-N-[2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfonimidoyl]-1,3-thiazol-5-yl]-2-methylpropanoic acid
PubChem CID167359032
Molecular FormulaC21H28FN3O4S2
Molecular Weight469.60 g/mol
Exact Mass469.15
IUPAC Name2-[2-[S-amino-N-[2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfonimidoyl]-1,3-thiazol-5-yl]-2-methylpropanoic acid
SMILESCC(C)c1ccc(F)c(C(C)C)c1CC(=O)N=S(N)(=O)c1ncc(C(C)(C)C(=O)O)s1
InChIInChI=1S/C21H28FN3O4S2/c1-11(2)13-7-8-15(22)18(12(3)4)14(13)9-17(26)25-31(23,29)20-24-10-16(30-20)21(5,6)19(27)28/h7-8,10-12H,9H2,1-6H3,(H,27,28)(H2,23,25,26,29)
InChIKeyAGHRHBIJCLFZEW-UHFFFAOYSA-N
XLogP4.36
TPSA122.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[S-amino-N-[2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfonimidoyl]-1,3-thiazol-5-yl]-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

Related Compounds

1-[3-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one
CID 146613098
N-[amino-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide;sulfane
CID 158443671
N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4-chloro-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide
CID 137459238
N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-2,6-di(propan-2-yl)phenyl]acetamide
CID 158966088
N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4-fluoro-2,6-dipropylphenyl)acetamide
CID 137459047
1-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-3-[4-(difluoromethoxy)-2-methyl-6-propan-2-ylphenyl]urea
CID 146515065
N-[amino-(2-tert-butyl-1,3-thiazol-5-yl)-oxo-λ6-sulfanylidene]-2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide
CID 166008835
2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-methylbutan-2-yl)-1,3-thiazol-2-yl]sulfonyl]acetamide
CID 159092232
N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylphenyl)acetamide;sulfane
CID 158722023
N-[(carbamoylamino)-[2-[(2R)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
CID 167358960
N-[amino-[2-fluoro-4-(2-methylpropyl)phenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]acetamide
CID 167358956
1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylpropan-2-one
CID 158175462

Frequently Asked Questions

What is the IUPAC name of 2-[2-[S-amino-N-[2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfonimidoyl]-1,3-thiazol-5-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-[S-amino-N-[2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfonimidoyl]-1,3-thiazol-5-yl]-2-methylpropanoic acid (CID 167359032) is 2-[2-[S-amino-N-[2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfonimidoyl]-1,3-thiazol-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-[S-amino-N-[2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfonimidoyl]-1,3-thiazol-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-[S-amino-N-[2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfonimidoyl]-1,3-thiazol-5-yl]-2-methylpropanoic acid is CC(C)c1ccc(F)c(C(C)C)c1CC(=O)N=S(N)(=O)c1ncc(C(C)(C)C(=O)O)s1.
What is the InChIKey of 2-[2-[S-amino-N-[2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfonimidoyl]-1,3-thiazol-5-yl]-2-methylpropanoic acid?
The InChIKey is AGHRHBIJCLFZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O4S2/c1-11(2)13-7-8-15(22)18(12(3)4)14(13)9-17(26)25-31(23,29)20-24-10-16(30-20)21(5,6)19(27)28/h7-8,10-12H,9H2,1-6H3,(H,27,28)(H2,23,25,26,29).
What are the key properties of 2-[2-[S-amino-N-[2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfonimidoyl]-1,3-thiazol-5-yl]-2-methylpropanoic acid?
2-[2-[S-amino-N-[2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfonimidoyl]-1,3-thiazol-5-yl]-2-methylpropanoic acid has a molecular weight of 469.60 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[S-amino-N-[2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfonimidoyl]-1,3-thiazol-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 167359032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).