methyl 4-[(Z)-[2-[3-(diethylsulfamoyl)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate

C22H22N2O6S — CID 2339831

IUPACmethyl 4-[(Z)-[2-[3-(diethylsulfamoyl)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C2=N/C(=C\c3ccc(C(=O)OC)cc3)C(=O)O2)c1
InChIInChI=1S/C22H22N2O6S/c1-4-24(5-2)31(27,28)18-8-6-7-17(14-18)20-23-19(22(26)30-20)13-15-9-11-16(12-10-15)21(25)29-3/h6-14H,4-5H2,1-3H3/b19-13-
InChIKeyZNIRNOAWCXHJOX-UYRXBGFRSA-N
MW442.49 g/mol
LogP2.85
Rot. Bonds7

About methyl 4-[(Z)-[2-[3-(diethylsulfamoyl)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate

methyl 4-[(Z)-[2-[3-(diethylsulfamoyl)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate (PubChem CID 2339831) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is methyl 4-[(Z)-[2-[3-(diethylsulfamoyl)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[2-[3-(diethylsulfamoyl)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
PubChem CID2339831
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Namemethyl 4-[(Z)-[2-[3-(diethylsulfamoyl)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C2=N/C(=C\c3ccc(C(=O)OC)cc3)C(=O)O2)c1
InChIInChI=1S/C22H22N2O6S/c1-4-24(5-2)31(27,28)18-8-6-7-17(14-18)20-23-19(22(26)30-20)13-15-9-11-16(12-10-15)21(25)29-3/h6-14H,4-5H2,1-3H3/b19-13-
InChIKeyZNIRNOAWCXHJOX-UYRXBGFRSA-N
XLogP2.85
TPSA102.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[2-[3-(diethylsulfamoyl)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[2-[3-(diethylsulfamoyl)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate (CID 2339831) is methyl 4-[(Z)-[2-[3-(diethylsulfamoyl)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[2-[3-(diethylsulfamoyl)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[2-[3-(diethylsulfamoyl)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate is CCN(CC)S(=O)(=O)c1cccc(C2=N/C(=C\c3ccc(C(=O)OC)cc3)C(=O)O2)c1.
What is the InChIKey of methyl 4-[(Z)-[2-[3-(diethylsulfamoyl)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate?
The InChIKey is ZNIRNOAWCXHJOX-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-4-24(5-2)31(27,28)18-8-6-7-17(14-18)20-23-19(22(26)30-20)13-15-9-11-16(12-10-15)21(25)29-3/h6-14H,4-5H2,1-3H3/b19-13-.
What are the key properties of methyl 4-[(Z)-[2-[3-(diethylsulfamoyl)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate?
methyl 4-[(Z)-[2-[3-(diethylsulfamoyl)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate has a molecular weight of 442.49 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[2-[3-(diethylsulfamoyl)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate is sourced from PubChem (CID 2339831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).