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[2-(4,5-Dimethyl-2-Thiazolyl)Diazenyl]Phenylmethanone 2-Phenylhydrazone
CAS: 23305-68-2 | C18H17N5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23305-68-2
Molecular Formula:
C18H17N5S
Molecular Mass:
335.44 g/mol
Names and Synonyms:
[2-(4,5-Dimethyl-2-Thiazolyl)Diazenyl]Phenylmethanone 2-Phenylhydrazone
Methanone, [2-(4,5-dimethyl-2-thiazolyl)diazenyl]phenyl-, 2-phenylhydrazone
Formazan, 1-(4,5-dimethyl-2-thiazolyl)-3,5-diphenyl-
Thiazole, 4,5-dimethyl-2-[[phenyl(phenylhydrazono)methyl]azo]-
[2-(4,5-Dimethyl-2-thiazolyl)diazenyl]phenylmethanone 2-phenylhydrazone
Identifiers:
SMILES:
Cc1nc(N=NC(=NNc2ccccc2)c2ccccc2)sc1C
InChI:
InChI=1S/C18H17N5S/c1-13-14(2)24-18(19-13)23-22-17(15-9-5-3-6-10-15)21-20-16-11-7-4-8-12-16/h3-12,20H,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 |
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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 | 335.44 g/mol | CAS Common Chemistry |
| 335.4360000000001 g/mol | RDKit | |
| 335.120466544 g/mol | RDKit | |
| Canonical SMILES | N(=NC(=NNC=1C=CC=CC1)C=2C=CC=CC2)C3=NC(=C(S3)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H17N5S/c1-13-14(2)24-18(19-13)23-22-17(15-9-5-3-6-10-15)21-20-16-11-7-4-8-12-16/h3-12,20H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GIFKVQOPAJDJLO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [2-(4,5-Dimethyl-2-thiazolyl)diazenyl]phenylmethanone 2-phenylhydrazone | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 62.0 Ų | RDKit |
| LogP | 5.317540000000003 | RDKit |
| Molar Refractivity | 99.14770000000004 | RDKit |
