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Molecule
[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
Identifiers
CAS Registry Number
23305-68-2
SMILES
Cc1nc(N=NC(=NNc2ccccc2)c2ccccc2)sc1C
InChI Key
GIFKVQOPAJDJLO-UHFFFAOYSA-N
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
Names and Synonyms
- [2-(4,5-Dimethyl-2-Thiazolyl)Diazenyl]Phenylmethanone 2-Phenylhydrazone Systematic Name
- Methanone, [2-(4,5-dimethyl-2-thiazolyl)diazenyl]phenyl-, 2-phenylhydrazone Synonym
- Formazan, 1-(4,5-dimethyl-2-thiazolyl)-3,5-diphenyl- Synonym
- Thiazole, 4,5-dimethyl-2-[[phenyl(phenylhydrazono)methyl]azo]- Synonym
- [2-(4,5-Dimethyl-2-thiazolyl)diazenyl]phenylmethanone 2-phenylhydrazone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 335.44 g/mol | CAS Common Chemistry |
| 335.4360000000001 g/mol | RDKit | |
| 335.436 g/mol | RDKit | |
| 337.322 g/mol | chempirical lib | |
| 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 |
| 61.47 Ų | chempirical lib | |
| LogP | 5.317540000000003 | RDKit |
| 5.3175 | RDKit | |
| Molar Refractivity | 99.14770000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 335.120466544 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 335.44 g/mol. Edit any field — others recompute live.
