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

C23H24N2O4S2 — CID 59759346

IUPAC2-[[4-[2-[4-[benzoyl(methyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCN(C(=O)c1ccccc1)c1ccc(OCCc2csc(SC(C)(C)C(=O)O)n2)cc1
InChIInChI=1S/C23H24N2O4S2/c1-23(2,21(27)28)31-22-24-17(15-30-22)13-14-29-19-11-9-18(10-12-19)25(3)20(26)16-7-5-4-6-8-16/h4-12,15H,13-14H2,1-3H3,(H,27,28)
InChIKeyNJTQXJYJAHDZLR-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.00
Rot. Bonds9

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

2-[[4-[2-[4-[benzoyl(methyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 59759346) has the molecular formula C23H24N2O4S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-[[4-[2-[4-[benzoyl(methyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[4-[benzoyl(methyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID59759346
Molecular FormulaC23H24N2O4S2
Molecular Weight456.59 g/mol
Exact Mass456.12
IUPAC Name2-[[4-[2-[4-[benzoyl(methyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCN(C(=O)c1ccccc1)c1ccc(OCCc2csc(SC(C)(C)C(=O)O)n2)cc1
InChIInChI=1S/C23H24N2O4S2/c1-23(2,21(27)28)31-22-24-17(15-30-22)13-14-29-19-11-9-18(10-12-19)25(3)20(26)16-7-5-4-6-8-16/h4-12,15H,13-14H2,1-3H3,(H,27,28)
InChIKeyNJTQXJYJAHDZLR-UHFFFAOYSA-N
XLogP5.00
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-2-[[4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 59759414
2-methyl-2-[[4-[2-[4-(4-methylphenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 143570784
[4-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]phenyl] benzoate
CID 59759011
2-methyl-2-[[4-[2-[4-(5-methylthiophen-2-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 59758960
2-methyl-2-[[4-[2-(N-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 67400592
2-[[4-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59758863
2-methyl-2-[[4-[2-[4-[4-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 163916183
2-methyl-2-[[4-[2-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 59758949
N-[4-[2-[2-[2-[4-[benzoyl(methyl)amino]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]-N-methylbenzamide
CID 59720906
2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[2-(4-methoxyphenoxy)ethyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59758883
2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[3-(4-methylphenoxy)propyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59759181
2-[[4-[2-[3-(4-chlorophenoxy)propyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59759444

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-[benzoyl(methyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[2-[4-[benzoyl(methyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 59759346) is 2-[[4-[2-[4-[benzoyl(methyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[2-[4-[benzoyl(methyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[2-[4-[benzoyl(methyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is CN(C(=O)c1ccccc1)c1ccc(OCCc2csc(SC(C)(C)C(=O)O)n2)cc1.
What is the InChIKey of 2-[[4-[2-[4-[benzoyl(methyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is NJTQXJYJAHDZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S2/c1-23(2,21(27)28)31-22-24-17(15-30-22)13-14-29-19-11-9-18(10-12-19)25(3)20(26)16-7-5-4-6-8-16/h4-12,15H,13-14H2,1-3H3,(H,27,28).
What are the key properties of 2-[[4-[2-[4-[benzoyl(methyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[4-[2-[4-[benzoyl(methyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 456.59 g/mol, XLogP of 5.00, 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-[benzoyl(methyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 59759346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).