[4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-2-yl]methyl 4-methylbenzenesulfonate

C26H22N2O6S — CID 23470080

IUPAC[4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2NC(=O)C2n2c(-c3ccccc3)c(-c3ccccc3)oc2=O)cc1
InChIInChI=1S/C26H22N2O6S/c1-17-12-14-20(15-13-17)35(31,32)33-16-21-23(25(29)27-21)28-22(18-8-4-2-5-9-18)24(34-26(28)30)19-10-6-3-7-11-19/h2-15,21,23H,16H2,1H3,(H,27,29)
InChIKeyYETSGJJEMTVSRO-UHFFFAOYSA-N
MW490.54 g/mol
LogP3.53
Rot. Bonds7

About [4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-2-yl]methyl 4-methylbenzenesulfonate

[4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 23470080) has the molecular formula C26H22N2O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is [4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID23470080
Molecular FormulaC26H22N2O6S
Molecular Weight490.54 g/mol
Exact Mass490.12
IUPAC Name[4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2NC(=O)C2n2c(-c3ccccc3)c(-c3ccccc3)oc2=O)cc1
InChIInChI=1S/C26H22N2O6S/c1-17-12-14-20(15-13-17)35(31,32)33-16-21-23(25(29)27-21)28-22(18-8-4-2-5-9-18)24(34-26(28)30)19-10-6-3-7-11-19/h2-15,21,23H,16H2,1H3,(H,27,29)
InChIKeyYETSGJJEMTVSRO-UHFFFAOYSA-N
XLogP3.53
TPSA107.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-2-yl]methyl 4-methylbenzenesulfonate (CID 23470080) is [4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2NC(=O)C2n2c(-c3ccccc3)c(-c3ccccc3)oc2=O)cc1.
What is the InChIKey of [4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is YETSGJJEMTVSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O6S/c1-17-12-14-20(15-13-17)35(31,32)33-16-21-23(25(29)27-21)28-22(18-8-4-2-5-9-18)24(34-26(28)30)19-10-6-3-7-11-19/h2-15,21,23H,16H2,1H3,(H,27,29).
What are the key properties of [4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-2-yl]methyl 4-methylbenzenesulfonate?
[4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 490.54 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 23470080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).