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

C23H30N2O6S2 — CID 87321966

IUPAC3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCNC2=C(c3ccccc3)S(O)(O)N(C(C)(C)C)C2=O)cc1
InChIInChI=1S/C23H30N2O6S2/c1-17-11-13-19(14-12-17)33(29,30)31-16-8-15-24-20-21(18-9-6-5-7-10-18)32(27,28)25(22(20)26)23(2,3)4/h5-7,9-14,24,27-28H,8,15-16H2,1-4H3
InChIKeyAMGOYTCKFBQJAR-UHFFFAOYSA-N
MW494.64 g/mol
LogP4.36
Rot. Bonds8

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

3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propyl 4-methylbenzenesulfonate (PubChem CID 87321966) has the molecular formula C23H30N2O6S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propyl 4-methylbenzenesulfonate
PubChem CID87321966
Molecular FormulaC23H30N2O6S2
Molecular Weight494.64 g/mol
Exact Mass494.15
IUPAC Name3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCNC2=C(c3ccccc3)S(O)(O)N(C(C)(C)C)C2=O)cc1
InChIInChI=1S/C23H30N2O6S2/c1-17-11-13-19(14-12-17)33(29,30)31-16-8-15-24-20-21(18-9-6-5-7-10-18)32(27,28)25(22(20)26)23(2,3)4/h5-7,9-14,24,27-28H,8,15-16H2,1-4H3
InChIKeyAMGOYTCKFBQJAR-UHFFFAOYSA-N
XLogP4.36
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.36
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 3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propyl 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

2-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 4-methylbenzenesulfonate
CID 87322056
2-tert-butyl-4-(ethylamino)-1,1-dihydroxy-5-phenyl-1,2-thiazol-3-one
CID 173102146
3-acetamidopropyl 4-methylbenzenesulfonate
CID 134304469
2-anilinoethyl 4-methylbenzenesulfonate
CID 6366279
6-(tritylamino)hexyl 4-methylbenzenesulfonate
CID 11562580
3-trityloxypropyl 4-methylbenzenesulfonate
CID 24824425
2-(phenylcarbamoylamino)ethyl 4-methylbenzenesulfonate
CID 10544699
4-methylbenzenesulfonyl chloride;3-phenylpropan-1-ol;3-phenylpropyl 4-methylbenzenesulfonate
CID 159535184
[(E)-5-phenylpent-4-enyl] 4-methylbenzenesulfonate
CID 19837254
3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 14616924
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
2-[2-(4-methylphenyl)sulfonyloxyethyl-tritylamino]ethyl 4-methylbenzenesulfonate
CID 22495477

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propyl 4-methylbenzenesulfonate (CID 87321966) is 3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCNC2=C(c3ccccc3)S(O)(O)N(C(C)(C)C)C2=O)cc1.
What is the InChIKey of 3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propyl 4-methylbenzenesulfonate?
The InChIKey is AMGOYTCKFBQJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6S2/c1-17-11-13-19(14-12-17)33(29,30)31-16-8-15-24-20-21(18-9-6-5-7-10-18)32(27,28)25(22(20)26)23(2,3)4/h5-7,9-14,24,27-28H,8,15-16H2,1-4H3.
What are the key properties of 3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propyl 4-methylbenzenesulfonate?
3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propyl 4-methylbenzenesulfonate has a molecular weight of 494.64 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87321966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).