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Ziprasidone
CAS: 146939-27-7 | C21H21ClN4OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
146939-27-7
Molecular Formula:
C21H21ClN4OS
Molecular Mass:
412.95 g/mol
Names and Synonyms:
Ziprasidone
2H-Indol-2-one, 5-[2-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydro-
5-[2-[4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydro-2H-indol-2-one
5-[2-[4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-2-indolinone
Ziprasidone
CP 88059
Geodon
5-[2-[4-(Benzo[d]isothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one
Zeldox
Identifiers:
SMILES:
OC1=Nc2cc(Cl)c(CCN3CCN(c4nsc5ccccc45)CC3)cc2C1
InChI:
InChI=1S/C21H21ClN4OS/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)
Key Properties
Melting Point
304 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 412.95 g/mol | CAS Common Chemistry |
| 412.9460000000002 g/mol | RDKit | |
| 412.112459972 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2=CC(Cl)=C(C=C2C1)CCN3CCN(C4=NSC=5C=CC=CC54)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H21ClN4OS/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) | CAS Common Chemistry |
| InChI Key | InChIKey=MVWVFYHBGMAFLY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 304 °C | CAS Common Chemistry |
| Name | Ziprasidone | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 51.96000000000001 Ų | RDKit |
| LogP | 4.4585000000000035 | RDKit |
| Molar Refractivity | 116.85680000000004 | RDKit |
