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Molecule
2,2′-Methylenebis[Benzothiazole]
CAS: 1945-78-4 · C15H10N2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1945-78-4
- Molecular Formula
- C15H10N2S2
- Molecular Mass
- 282.39 g/mol
Identifiers
CAS Registry Number
1945-78-4
SMILES
c1ccc2sc(Cc3nc4ccccc4s3)nc2c1
InChI Key
ZRXNLCFJIKBZCA-UHFFFAOYSA-N
InChI
InChI=1S/C15H10N2S2/c1-3-7-12-10(5-1)16-14(18-12)9-15-17-11-6-2-4-8-13(11)19-15/h1-8H,9H2
Names and Synonyms
- 2,2′-Methylenebis[Benzothiazole] Systematic Name
- Benzothiazole, 2,2′-methylenebis- Synonym
- 2,2′-Methylenebis[benzothiazole] Synonym
- 2,2′-Methylenebisbenzothiazole Synonym
- Bis(2-benzothiazolyl)methane Synonym
- 2-[(1,3-Benzothiazol-2-yl)methyl]-1,3-benzothiazole Synonym
- 2-(1,3-Benzothiazol-2-ylmethyl)-1,3-benzothiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.39 g/mol | CAS Common Chemistry |
| 282.39300000000003 g/mol | RDKit | |
| 282.393 g/mol | RDKit | |
| 284.272 g/mol | chempirical lib | |
| Canonical SMILES | N1=C(SC=2C=CC=CC12)CC3=NC=4C=CC=CC4S3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10N2S2/c1-3-7-12-10(5-1)16-14(18-12)9-15-17-11-6-2-4-8-13(11)19-15/h1-8H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZRXNLCFJIKBZCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 280 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 2,2′-Methylenebis[benzothiazole] | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| LogP | 4.496800000000002 | RDKit |
| 4.4968 | RDKit | |
| Molar Refractivity | 82.04600000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| Exact Mass | 282.02854032 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 282.39 g/mol. Edit any field — others recompute live.
