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

C25H18Cl2N2O4S — CID 2801089

IUPAC4-chloro-N-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccccc1C1=NC(=Cc2ccccc2Cl)C(=O)O1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H18Cl2N2O4S/c1-2-15-29(34(31,32)19-13-11-18(26)12-14-19)23-10-6-4-8-20(23)24-28-22(25(30)33-24)16-17-7-3-5-9-21(17)27/h2-14,16H,1,15H2
InChIKeySUWCOVSVYSIYRX-UHFFFAOYSA-N
MW513.40 g/mol
LogP5.72
Rot. Bonds7

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

4-chloro-N-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide (PubChem CID 2801089) has the molecular formula C25H18Cl2N2O4S and a molecular weight of 513.40 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide
PubChem CID2801089
Molecular FormulaC25H18Cl2N2O4S
Molecular Weight513.40 g/mol
Exact Mass512.04
IUPAC Name4-chloro-N-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccccc1C1=NC(=Cc2ccccc2Cl)C(=O)O1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H18Cl2N2O4S/c1-2-15-29(34(31,32)19-13-11-18(26)12-14-19)23-10-6-4-8-20(23)24-28-22(25(30)33-24)16-17-7-3-5-9-21(17)27/h2-14,16H,1,15H2
InChIKeySUWCOVSVYSIYRX-UHFFFAOYSA-N
XLogP5.72
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.40
LogP ≤ 55.72
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-methyl-N-[2-[4-[(4-methylphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide
CID 2801095
(4E)-4-[(2-chlorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 6519593
4-[(2,4-dichlorophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 746827
(4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2180048
2-(2-chlorophenyl)-4-[(2-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2875062
(4E)-2-(2-fluorophenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2199081
4-chloro-N-methyl-N-[6-[methyl-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]amino]hexyl]benzenesulfonamide
CID 54208143
4-(anthracen-9-ylmethylidene)-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 3538357
(4E)-2-(3-bromophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2302615
2-(2-chloro-5-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 3102606
N-(2-chlorophenyl)-3-fluoro-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 100542077

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide (CID 2801089) is 4-chloro-N-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide is C=CCN(c1ccccc1C1=NC(=Cc2ccccc2Cl)C(=O)O1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide?
The InChIKey is SUWCOVSVYSIYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N2O4S/c1-2-15-29(34(31,32)19-13-11-18(26)12-14-19)23-10-6-4-8-20(23)24-28-22(25(30)33-24)16-17-7-3-5-9-21(17)27/h2-14,16H,1,15H2.
What are the key properties of 4-chloro-N-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide?
4-chloro-N-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide has a molecular weight of 513.40 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 2801089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).