4-methyl-N-[2-[4-[(4-methylphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide

C27H24N2O4S — CID 2801095

IUPAC4-methyl-N-[2-[4-[(4-methylphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccccc1C1=NC(=Cc2ccc(C)cc2)C(=O)O1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H24N2O4S/c1-4-17-29(34(31,32)22-15-11-20(3)12-16-22)25-8-6-5-7-23(25)26-28-24(27(30)33-26)18-21-13-9-19(2)10-14-21/h4-16,18H,1,17H2,2-3H3
InChIKeyFUSMYLUFKRCRHI-UHFFFAOYSA-N
MW472.57 g/mol
LogP5.03
Rot. Bonds7

About 4-methyl-N-[2-[4-[(4-methylphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide

4-methyl-N-[2-[4-[(4-methylphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide (PubChem CID 2801095) has the molecular formula C27H24N2O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is 4-methyl-N-[2-[4-[(4-methylphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-[4-[(4-methylphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide
PubChem CID2801095
Molecular FormulaC27H24N2O4S
Molecular Weight472.57 g/mol
Exact Mass472.15
IUPAC Name4-methyl-N-[2-[4-[(4-methylphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccccc1C1=NC(=Cc2ccc(C)cc2)C(=O)O1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H24N2O4S/c1-4-17-29(34(31,32)22-15-11-20(3)12-16-22)25-8-6-5-7-23(25)26-28-24(27(30)33-26)18-21-13-9-19(2)10-14-21/h4-16,18H,1,17H2,2-3H3
InChIKeyFUSMYLUFKRCRHI-UHFFFAOYSA-N
XLogP5.03
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 2801093
4-chloro-N-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide
CID 2801089
(4Z)-2-(2-methoxyphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 6952327
(4Z)-2-(2-methylphenyl)-4-[[4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 93051206
4-methyl-N-[2-[[(4-methylphenyl)sulfonyl-(2-trimethylsilylethynyl)amino]methyl]phenyl]-N-prop-2-enylbenzenesulfonamide
CID 138978700
(4Z)-4-[[4-(dipropylamino)phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 6138690
N-[2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11212940
(4E)-4-[(4-iodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 20834643
(4E)-4-[(4-chlorophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 2243834
(4Z)-2-(2-bromophenyl)-4-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19669275
(4Z)-2-(2-chlorophenyl)-4-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19664071
(4E)-2-phenyl-4-[(4-phenylphenyl)methylidene]-1,3-oxazol-5-one
CID 690059

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[4-[(4-methylphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-[4-[(4-methylphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide (CID 2801095) is 4-methyl-N-[2-[4-[(4-methylphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-[4-[(4-methylphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-[4-[(4-methylphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide is C=CCN(c1ccccc1C1=NC(=Cc2ccc(C)cc2)C(=O)O1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-[2-[4-[(4-methylphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide?
The InChIKey is FUSMYLUFKRCRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4S/c1-4-17-29(34(31,32)22-15-11-20(3)12-16-22)25-8-6-5-7-23(25)26-28-24(27(30)33-26)18-21-13-9-19(2)10-14-21/h4-16,18H,1,17H2,2-3H3.
What are the key properties of 4-methyl-N-[2-[4-[(4-methylphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide?
4-methyl-N-[2-[4-[(4-methylphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide has a molecular weight of 472.57 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[4-[(4-methylphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 2801095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).