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Molecule
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
Identifiers
CAS Registry Number
146939-27-7
SMILES
OC1=Nc2cc(Cl)c(CCN3CCN(c4nsc5ccccc45)CC3)cc2C1
InChI Key
MVWVFYHBGMAFLY-UHFFFAOYSA-N
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)
Names and Synonyms
- Ziprasidone Common Name
- 2H-Indol-2-one, 5-[2-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydro- Synonym
- 5-[2-[4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydro-2H-indol-2-one Synonym
- 5-[2-[4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-2-indolinone Synonym
- Ziprasidone Synonym
- CP 88059 Synonym
- Geodon Synonym
- 5-[2-[4-(Benzo[d]isothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one Synonym
- Zeldox Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 412.95 g/mol | CAS Common Chemistry |
| 412.9460000000002 g/mol | RDKit | |
| 412.946 g/mol | RDKit | |
| 414.829 g/mol | chempirical lib | |
| 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 |
| 51.96 Ų | RDKit | |
| 50.97 Ų | chempirical lib | |
| LogP | 4.4585000000000035 | RDKit |
| 4.4585 | RDKit | |
| Molar Refractivity | 116.85680000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 412.112459972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 412.95 g/mol. Edit any field — others recompute live.
