2-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 4-methylbenzenesulfonate

C22H28N2O6S2 — CID 87322056

IUPAC2-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCNC2=C(c3ccccc3)S(O)(O)N(C(C)(C)C)C2=O)cc1
InChIInChI=1S/C22H28N2O6S2/c1-16-10-12-18(13-11-16)32(28,29)30-15-14-23-19-20(17-8-6-5-7-9-17)31(26,27)24(21(19)25)22(2,3)4/h5-13,23,26-27H,14-15H2,1-4H3
InChIKeyXHJOJJAXOGJMNM-UHFFFAOYSA-N
MW480.61 g/mol
LogP3.97
Rot. Bonds7

About 2-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 4-methylbenzenesulfonate

2-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 4-methylbenzenesulfonate (PubChem CID 87322056) has the molecular formula C22H28N2O6S2 and a molecular weight of 480.61 g/mol. Its IUPAC name is 2-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 4-methylbenzenesulfonate
PubChem CID87322056
Molecular FormulaC22H28N2O6S2
Molecular Weight480.61 g/mol
Exact Mass480.14
IUPAC Name2-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCNC2=C(c3ccccc3)S(O)(O)N(C(C)(C)C)C2=O)cc1
InChIInChI=1S/C22H28N2O6S2/c1-16-10-12-18(13-11-16)32(28,29)30-15-14-23-19-20(17-8-6-5-7-9-17)31(26,27)24(21(19)25)22(2,3)4/h5-13,23,26-27H,14-15H2,1-4H3
InChIKeyXHJOJJAXOGJMNM-UHFFFAOYSA-N
XLogP3.97
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propyl 4-methylbenzenesulfonate
CID 87321966
2-tert-butyl-4-(ethylamino)-1,1-dihydroxy-5-phenyl-1,2-thiazol-3-one
CID 173102146
2-anilinoethyl 4-methylbenzenesulfonate
CID 6366279
2-(phenylcarbamoylamino)ethyl 4-methylbenzenesulfonate
CID 10544699
2-[2-(4-methylphenyl)sulfonyloxyethyl-tritylamino]ethyl 4-methylbenzenesulfonate
CID 22495477
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
3-acetamidopropyl 4-methylbenzenesulfonate
CID 134304469
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
(4-methylphenyl)sulfonylmethyl benzenesulfonate
CID 588187
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 146225806
6-(tritylamino)hexyl 4-methylbenzenesulfonate
CID 11562580
(3-hydroxy-3-methyl-4-phenoxybutyl) 4-methylbenzenesulfonate
CID 88733247

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 4-methylbenzenesulfonate (CID 87322056) is 2-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCNC2=C(c3ccccc3)S(O)(O)N(C(C)(C)C)C2=O)cc1.
What is the InChIKey of 2-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 4-methylbenzenesulfonate?
The InChIKey is XHJOJJAXOGJMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S2/c1-16-10-12-18(13-11-16)32(28,29)30-15-14-23-19-20(17-8-6-5-7-9-17)31(26,27)24(21(19)25)22(2,3)4/h5-13,23,26-27H,14-15H2,1-4H3.
What are the key properties of 2-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 4-methylbenzenesulfonate?
2-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 4-methylbenzenesulfonate has a molecular weight of 480.61 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87322056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).