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Molecule
2-Methyl-4,5-Diphenylthiazole
CAS: 3755-83-7 · C16H13NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3755-83-7
- Molecular Formula
- C16H13NS
- Molecular Mass
- 251.35 g/mol
Identifiers
CAS Registry Number
3755-83-7
SMILES
Cc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChI Key
ZFYWCVZNRMSXBT-UHFFFAOYSA-N
InChI
InChI=1S/C16H13NS/c1-12-17-15(13-8-4-2-5-9-13)16(18-12)14-10-6-3-7-11-14/h2-11H,1H3
Names and Synonyms
- 2-Methyl-4,5-Diphenylthiazole Systematic Name
- Thiazole, 2-methyl-4,5-diphenyl- Synonym
- 2-Methyl-4,5-diphenylthiazole Synonym
- 4,5-Diphenyl-2-methylthiazole Synonym
- NSC 59791 Synonym
- 2-Methyl-4,5-diphenyl-1,3-thiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.35 g/mol | CAS Common Chemistry |
| 251.35399999999998 g/mol | RDKit | |
| 251.354 g/mol | RDKit | |
| 251.347 g/mol | chempirical lib | |
| Canonical SMILES | N1=C(SC(C=2C=CC=CC2)=C1C=3C=CC=CC3)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H13NS/c1-12-17-15(13-8-4-2-5-9-13)16(18-12)14-10-6-3-7-11-14/h2-11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZFYWCVZNRMSXBT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51-52 °C | CAS Common Chemistry |
| Name | 2-Methyl-4,5-diphenylthiazole | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 4.785520000000003 | RDKit |
| 4.7855 | RDKit | |
| Molar Refractivity | 77.72300000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 251.076870416 g/mol | RDKit |
| Boiling Point | 132 °C @ 0.15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 251.35 g/mol. Edit any field — others recompute live.
