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Molecule
Nizatidine
CAS: 76963-41-2 · C12H21N5O2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76963-41-2
- Molecular Formula
- C12H21N5O2S2
- Molecular Mass
- 331.47 g/mol
Identifiers
CAS Registry Number
76963-41-2
SMILES
CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
InChI Key
SGXXNSQHWDMGGP-UHFFFAOYSA-N
InChI
InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3
Names and Synonyms
- Nizatidine Synonym
- 1,1-Ethenediamine, N′-[2-[[[2-[(dimethylamino)methyl]-4-thiazolyl]methyl]thio]ethyl]-N-methyl-2-nitro- Synonym
- 1,1-Ethenediamine, N-[2-[[[2-[(dimethylamino)methyl]-4-thiazolyl]methyl]thio]ethyl]-N′-methyl-2-nitro- Synonym
- N′-[2-[[[2-[(Dimethylamino)methyl]-4-thiazolyl]methyl]thio]ethyl]-N-methyl-2-nitro-1,1-ethenediamine Synonym
- Nizatidine Synonym
- LY 139037 Synonym
- Axid Synonym
- Acinon Synonym
- Tazac Synonym
- Bonacid Synonym
- Distaxid Synonym
- Calmaxid Synonym
- ZL 101 Synonym
- Nizax Synonym
- Naxidine Synonym
- Nizaxid Synonym
- Cronizat Synonym
- Zanizal Synonym
- Gastrax Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 331.47 g/mol | CAS Common Chemistry |
| 331.4670000000001 g/mol | RDKit | |
| 331.467 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=C(NC)NCCSCC=1N=C(SC1)CN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SGXXNSQHWDMGGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130-132 °C | CAS Common Chemistry |
| Name | Nizatidine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.33 Ų | RDKit |
| LogP | 1.3224999999999998 | RDKit |
| 1.3225 | RDKit | |
| Molar Refractivity | 87.80680000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5833 | RDKit |
| Exact Mass | 331.1136669120001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
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MW = 331.47 g/mol. Edit any field — others recompute live.
