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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: 138982-67-9 | C21H24Cl2N4O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
138982-67-9
Molecular Formula:
C21H24Cl2N4O2S
Molecular Mass:
467.42 g/mol
Names and Synonyms:
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)
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)
2H-Indol-2-one, 5-[2-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydro-, monohydrochloride, monohydrate
5-[2-[4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl)ethyl]-6-chloro-1,3-dihydro-2H-indol-2-one hydrochloride monohydrate
Ziprasidone monohydrochloride monohydrate
Ziprasidone hydrochloride monohydrate
Identifiers:
SMILES:
Cl.O.OC1=Nc2cc(Cl)c(CCN3CCN(c4nsc5ccccc45)CC3)cc2C1
InChI:
InChI=1S/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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 467.42 g/mol | CAS Common Chemistry |
| 467.4220000000002 g/mol | RDKit | |
| 466.09970236799995 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1NC2=CC(Cl)=C(C=C2C1)CCN3CCN(C4=NSC=5C=CC=CC54)CC3.O | CAS Common Chemistry |
| InChI | InChI=1S/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 | CAS Common Chemistry |
| InChI Key | InChIKey=ZCBZSCBNOOIHFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 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 Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 83.46 Ų | RDKit |
| LogP | 4.055600000000003 | RDKit |
| Molar Refractivity | 127.71860000000002 | RDKit |
