Molecular Structure of 2H-Indol-2-one,5-[2-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydro-,hydrochloride, hydrate (1:1:1) (CAS NO.138982-67-9):

IUPAC Name: 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one hydrate hydrochloride
Empirical Formula: C₂₁H₂₄Cl₂N₄O₂S
Molecular Weight: 467.4119
CAS Registry Number: 138982-67-9
H bond acceptors: 5
H bond donors: 1
Freely Rotating Bonds: 4
Polar Surface Area: 67.92 Å²
Flash Point: 289.3 °C
Melting point: 300 ºC
Enthalpy of Vaporization: 83.6 kJ/mol
Boiling Point: 554.8 °C at 760 mmHg
Vapour Pressure: 2.38E-12 mmHg at 25°C
InChI
InChI=1/C21H21ClN4OS.ClH.H2O/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;;/h1-4,11,13H,5-10,12H2,(H,23,27);1H;1H2
Smiles
c1(c2c(cccc2)sn1)N1CCN(CCc2cc3c(NC(C3)=O)cc2Cl)CC1.Cl.O
Classification Code: Antipsychotic

  2H-Indol-2-one,5-[2-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydro-,hydrochloride, hydrate (1:1:1) , with CAS number of 138982-67-9, can be called 2H-indol-2-one, 5-[2-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydro-, hydrochloride, hydrate (1:1:1) ; 5-(2-(4-(1,2-benzisothiazol-3-yl)piperazinyl)ethyl)-6-chlorooxindole Monohydrochloride Monohydrate ; 5-[2-[4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydro-2H-indol-2-on Monohydrochloride Monohydrate ; 5-{2-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-1,3-dihydro-2H-indol-2-one hydrochloride hydrate .