methyl 3-[[amino-[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]carbamoyl]benzoate

C21H21N3O8S — CID 22435123

IUPACmethyl 3-[[amino-[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)/N=C(\N)c2ccc(N3CC(COS(C)(=O)=O)OC3=O)cc2)c1
InChIInChI=1S/C21H21N3O8S/c1-30-20(26)15-5-3-4-14(10-15)19(25)23-18(22)13-6-8-16(9-7-13)24-11-17(32-21(24)27)12-31-33(2,28)29/h3-10,17H,11-12H2,1-2H3,(H2,22,23,25)
InChIKeyDMEHGWUQHJEWLO-UHFFFAOYSA-N
MW475.48 g/mol
LogP1.32
Rot. Bonds7

About methyl 3-[[amino-[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]carbamoyl]benzoate

methyl 3-[[amino-[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]carbamoyl]benzoate (PubChem CID 22435123) has the molecular formula C21H21N3O8S and a molecular weight of 475.48 g/mol. Its IUPAC name is methyl 3-[[amino-[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[amino-[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]carbamoyl]benzoate
PubChem CID22435123
Molecular FormulaC21H21N3O8S
Molecular Weight475.48 g/mol
Exact Mass475.10
IUPAC Namemethyl 3-[[amino-[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)/N=C(\N)c2ccc(N3CC(COS(C)(=O)=O)OC3=O)cc2)c1
InChIInChI=1S/C21H21N3O8S/c1-30-20(26)15-5-3-4-14(10-15)19(25)23-18(22)13-6-8-16(9-7-13)24-11-17(32-21(24)27)12-31-33(2,28)29/h3-10,17H,11-12H2,1-2H3,(H2,22,23,25)
InChIKeyDMEHGWUQHJEWLO-UHFFFAOYSA-N
XLogP1.32
TPSA154.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[amino-[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[amino-[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]carbamoyl]benzoate (CID 22435123) is methyl 3-[[amino-[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[amino-[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[amino-[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)/N=C(\N)c2ccc(N3CC(COS(C)(=O)=O)OC3=O)cc2)c1.
What is the InChIKey of methyl 3-[[amino-[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]carbamoyl]benzoate?
The InChIKey is DMEHGWUQHJEWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O8S/c1-30-20(26)15-5-3-4-14(10-15)19(25)23-18(22)13-6-8-16(9-7-13)24-11-17(32-21(24)27)12-31-33(2,28)29/h3-10,17H,11-12H2,1-2H3,(H2,22,23,25).
What are the key properties of methyl 3-[[amino-[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]carbamoyl]benzoate?
methyl 3-[[amino-[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]carbamoyl]benzoate has a molecular weight of 475.48 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[amino-[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]carbamoyl]benzoate is sourced from PubChem (CID 22435123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).