3-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide

C19H18N2O5S — CID 97353930

IUPAC3-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(/C=C2/N=C(c3cccc(S(=O)(=O)N(C)C)c3)OC2=O)cc1
InChIInChI=1S/C19H18N2O5S/c1-21(2)27(23,24)16-6-4-5-14(12-16)18-20-17(19(22)26-18)11-13-7-9-15(25-3)10-8-13/h4-12H,1-3H3/b17-11+
InChIKeyXCJDIOSKDXVBND-GZTJUZNOSA-N
MW386.43 g/mol
LogP2.29
Rot. Bonds5

About 3-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide

3-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 97353930) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is 3-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID97353930
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name3-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(/C=C2/N=C(c3cccc(S(=O)(=O)N(C)C)c3)OC2=O)cc1
InChIInChI=1S/C19H18N2O5S/c1-21(2)27(23,24)16-6-4-5-14(12-16)18-20-17(19(22)26-18)11-13-7-9-15(25-3)10-8-13/h4-12H,1-3H3/b17-11+
InChIKeyXCJDIOSKDXVBND-GZTJUZNOSA-N
XLogP2.29
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-3-[(4Z)-4-[(3-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide
CID 25469025
2-(3-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2826478
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 9313256
methyl 4-[(Z)-[2-[3-(diethylsulfamoyl)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 2339831
(4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 691346
(4Z)-2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6526771
[4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate
CID 2895031
2-(3-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
CID 3585244
(4Z)-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2258676
N,N-dimethyl-3-(4-methylidene-5-oxo-1,3-oxazol-2-yl)benzenesulfonamide
CID 167119396
(4Z)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 6214719
4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 4816005

Frequently Asked Questions

What is the IUPAC name of 3-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide (CID 97353930) is 3-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide is COc1ccc(/C=C2/N=C(c3cccc(S(=O)(=O)N(C)C)c3)OC2=O)cc1.
What is the InChIKey of 3-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is XCJDIOSKDXVBND-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-21(2)27(23,24)16-6-4-5-14(12-16)18-20-17(19(22)26-18)11-13-7-9-15(25-3)10-8-13/h4-12H,1-3H3/b17-11+.
What are the key properties of 3-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide?
3-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 386.43 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 97353930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).