[4-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]phenyl] benzoate

C26H29NO5S2 — CID 59759011

IUPAC[4-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]phenyl] benzoate
SMILESCC(C)(C)OC(=O)C(C)(C)Sc1nc(CCOc2ccc(OC(=O)c3ccccc3)cc2)cs1
InChIInChI=1S/C26H29NO5S2/c1-25(2,3)32-23(29)26(4,5)34-24-27-19(17-33-24)15-16-30-20-11-13-21(14-12-20)31-22(28)18-9-7-6-8-10-18/h6-14,17H,15-16H2,1-5H3
InChIKeyWGLZYEOWXWETDO-UHFFFAOYSA-N
MW499.65 g/mol
LogP6.20
Rot. Bonds9

About [4-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]phenyl] benzoate

[4-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]phenyl] benzoate (PubChem CID 59759011) has the molecular formula C26H29NO5S2 and a molecular weight of 499.65 g/mol. Its IUPAC name is [4-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]phenyl] benzoate.

Molecular Properties

Compound Name[4-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]phenyl] benzoate
PubChem CID59759011
Molecular FormulaC26H29NO5S2
Molecular Weight499.65 g/mol
Exact Mass499.15
IUPAC Name[4-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]phenyl] benzoate
SMILESCC(C)(C)OC(=O)C(C)(C)Sc1nc(CCOc2ccc(OC(=O)c3ccccc3)cc2)cs1
InChIInChI=1S/C26H29NO5S2/c1-25(2,3)32-23(29)26(4,5)34-24-27-19(17-33-24)15-16-30-20-11-13-21(14-12-20)31-22(28)18-9-7-6-8-10-18/h6-14,17H,15-16H2,1-5H3
InChIKeyWGLZYEOWXWETDO-UHFFFAOYSA-N
XLogP6.20
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[2-[4-[benzoyl(methyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59759346
2-methyl-2-[[4-[2-[4-(4-methylphenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 143570784
tert-butyl 2-methyl-2-[[4-[2-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate
CID 59759407
tert-butyl 2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
CID 59759218
2-methyl-2-[[4-[2-[4-(5-methylthiophen-2-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 59758960
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
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
4-[2-(2-ethyl-1,3-thiazol-4-yl)ethoxy]benzoic acid
CID 82105647
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 [4-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]phenyl] benzoate?
The IUPAC name of [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) is [4-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]phenyl] benzoate.
What is the SMILES notation for [4-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]phenyl] benzoate?
The canonical SMILES for [4-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]phenyl] benzoate is CC(C)(C)OC(=O)C(C)(C)Sc1nc(CCOc2ccc(OC(=O)c3ccccc3)cc2)cs1.
What is the InChIKey of [4-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]phenyl] benzoate?
The InChIKey is WGLZYEOWXWETDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5S2/c1-25(2,3)32-23(29)26(4,5)34-24-27-19(17-33-24)15-16-30-20-11-13-21(14-12-20)31-22(28)18-9-7-6-8-10-18/h6-14,17H,15-16H2,1-5H3.
What are the key properties of [4-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]phenyl] benzoate?
[4-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]phenyl] benzoate has a molecular weight of 499.65 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]phenyl] benzoate is sourced from PubChem (CID 59759011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).