Basic information
- CAS
477886-87-6- Standard SMILES
CN(C)/C=C(\c1cnc(Cl)s1)S(=O)(=O)c1ccccc1- InChIKey
PBCRZOFBKMLJEZ-FMIVXFBMSA-N- Molecular formula
- C13H13ClN2O2S2
- Average molar mass
- 328.8 g/mol
- Monoisotopic mass
- 328.0106977
Names & identifiers
- Preferred name
- (E)-2-(benzenesulfonyl)-2-(2-chloro-1,3-thiazol-5-yl)-N,N-dimethylethenamine
- IUPAC
- (E)-2-(benzenesulfonyl)-2-(2-chloro-1,3-thiazol-5-yl)-N,N-dimethylethenamine
- English name
- (E)-2-(2-Chloro-1,3-thiazol-5-yl)-N,N-dimethyl-2-(phenylsulfonyl)-1-ethenamine
- Molecular formula
- C13H13ClN2O2S2
- Molecular weight
- 328.84
Names & synonyms
477886-87-6(E)-2-(benzenesulfonyl)-2-(2-chloro-1,3-thiazol-5-yl)-N,N-dimethylethenamine(E)-2-(2-chloro-1,3-thiazol-5-yl)-N,N-dimethyl-2-(phenylsulfonyl)-1-ethenamine[(E)-2-(benzenesulfonyl)-2-(2-chloro-1,3-thiazol-5-yl)ethenyl]dimethylamineMLS000721096CHEMBL1597522DTXSID101332237HMS2698H14AKOS005085918SMR0003352762P-030(E)-2-(Benzenesulfonyl)-2-(2-chloro-1,3-thiazol-5-yl)-N,N-dimethylethen-1-amine
Show more names
Ethenamine, 2-(2-chloro-5-thiazolyl)-N,N-dimethyl-2-(phenylsulfonyl)-N-[(E)-2-(2-CHLORO-1,3-THIAZOL-5-YL)-2-(PHENYLSULFONYL)ETHENYL]-N,N-DIMETHYLAMINE
Database identifiers
- CAS
477886-87-6
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 86.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 453
Experimental & physicochemical properties
Solubility43.8 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 527.109 · 527.109±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.38 · 1.380±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 1.795 · 1.795±0.70(predicted)
Chemistry & industry
Suppliers3 total
Ryan Scientific, Inc.[email protected]
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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