[2-(2-hydroxyethyl)-4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-1-yl]methanesulfonic acid

C21H20N2O7S — CID 23317239

IUPAC[2-(2-hydroxyethyl)-4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-1-yl]methanesulfonic acid
SMILESO=C1C(n2c(-c3ccccc3)c(-c3ccccc3)oc2=O)C(CCO)N1CS(=O)(=O)O
InChIInChI=1S/C21H20N2O7S/c24-12-11-16-18(20(25)22(16)13-31(27,28)29)23-17(14-7-3-1-4-8-14)19(30-21(23)26)15-9-5-2-6-10-15/h1-10,16,18,24H,11-13H2,(H,27,28,29)
InChIKeyCRDZXGQIOGMBBY-UHFFFAOYSA-N
MW444.47 g/mol
LogP1.75
Rot. Bonds7

About [2-(2-hydroxyethyl)-4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-1-yl]methanesulfonic acid

[2-(2-hydroxyethyl)-4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-1-yl]methanesulfonic acid (PubChem CID 23317239) has the molecular formula C21H20N2O7S and a molecular weight of 444.47 g/mol. Its IUPAC name is [2-(2-hydroxyethyl)-4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-1-yl]methanesulfonic acid.

Molecular Properties

Compound Name[2-(2-hydroxyethyl)-4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-1-yl]methanesulfonic acid
PubChem CID23317239
Molecular FormulaC21H20N2O7S
Molecular Weight444.47 g/mol
Exact Mass444.10
IUPAC Name[2-(2-hydroxyethyl)-4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-1-yl]methanesulfonic acid
SMILESO=C1C(n2c(-c3ccccc3)c(-c3ccccc3)oc2=O)C(CCO)N1CS(=O)(=O)O
InChIInChI=1S/C21H20N2O7S/c24-12-11-16-18(20(25)22(16)13-31(27,28)29)23-17(14-7-3-1-4-8-14)19(30-21(23)26)15-9-5-2-6-10-15/h1-10,16,18,24H,11-13H2,(H,27,28,29)
InChIKeyCRDZXGQIOGMBBY-UHFFFAOYSA-N
XLogP1.75
TPSA130.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxyethyl)-4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-1-yl]methanesulfonic acid?
The IUPAC name of [2-(2-hydroxyethyl)-4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-1-yl]methanesulfonic acid (CID 23317239) is [2-(2-hydroxyethyl)-4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-1-yl]methanesulfonic acid.
What is the SMILES notation for [2-(2-hydroxyethyl)-4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-1-yl]methanesulfonic acid?
The canonical SMILES for [2-(2-hydroxyethyl)-4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-1-yl]methanesulfonic acid is O=C1C(n2c(-c3ccccc3)c(-c3ccccc3)oc2=O)C(CCO)N1CS(=O)(=O)O.
What is the InChIKey of [2-(2-hydroxyethyl)-4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-1-yl]methanesulfonic acid?
The InChIKey is CRDZXGQIOGMBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O7S/c24-12-11-16-18(20(25)22(16)13-31(27,28)29)23-17(14-7-3-1-4-8-14)19(30-21(23)26)15-9-5-2-6-10-15/h1-10,16,18,24H,11-13H2,(H,27,28,29).
What are the key properties of [2-(2-hydroxyethyl)-4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-1-yl]methanesulfonic acid?
[2-(2-hydroxyethyl)-4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-1-yl]methanesulfonic acid has a molecular weight of 444.47 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxyethyl)-4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-1-yl]methanesulfonic acid is sourced from PubChem (CID 23317239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).