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2-Benzothiazolinone, Hydrazone
CAS: 615-21-4 | C7H7N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
615-21-4
Molecular Formula:
C7H7N3S
Molecular Mass:
165.22 g/mol
Names and Synonyms:
2-Benzothiazolinone, Hydrazone
Benzothiazole, 2-hydrazinyl-
Benzothiazole, 2-hydrazino-
2(3H)-Benzothiazolone, hydrazone
2-Benzothiazolinone, hydrazone
2-Hydrazinylbenzothiazole
2-Hydrazinobenzothiazole
(2-Benzothiazolyl)hydrazine
2-Hydrazonobenzothiazole
NSC 315248
NSC 3271
Hydrazinobenzothiazole
2-Hydrazinyl-1,3-benzothiazole
2-Hydrazinylbenzo[d]thiazole
1,3-Benzothiazol-2-ylhydrazine
Identifiers:
SMILES:
NNc1nc2ccccc2s1
InChI:
InChI=1S/C7H7N3S/c8-10-7-9-5-3-1-2-4-6(5)11-7/h1-4H,8H2,(H,9,10)
Key Properties
Melting Point
205 °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 | 165.22 g/mol | CAS Common Chemistry |
| 165.22099999999998 g/mol | RDKit | |
| 165.036068224 g/mol | RDKit | |
| Canonical SMILES | N(N)=C1SC=2C=CC=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7N3S/c8-10-7-9-5-3-1-2-4-6(5)11-7/h1-4H,8H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=JYSUYJCLUODSLN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205 °C | CAS Common Chemistry |
| Name | 2-Benzothiazolinone, hydrazone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.94 Ų | RDKit |
| LogP | 1.5819 | RDKit |
| Molar Refractivity | 47.43010000000001 | RDKit |
