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Molecule
Arotinolol
CAS: 68377-92-4 · C15H21N3O2S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68377-92-4
- Molecular Formula
- C15H21N3O2S3
- Molecular Mass
- 371.55 g/mol
Identifiers
CAS Registry Number
68377-92-4
SMILES
CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1
InChI Key
BHIAIPWSVYSKJS-UHFFFAOYSA-N
InChI
InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)
Names and Synonyms
- Arotinolol Common Name
- 2-Thiophenecarboxamide, 5-[2-[[3-[(1,1-dimethylethyl)amino]-2-hydroxypropyl]thio]-4-thiazolyl]- Synonym
- 2-Thiophenecarboxamide, 5-[2-[[3-[(1,1-dimethylethyl)amino]-2-hydroxypropyl]thio]-4-thiazolyl]-, (±)- Synonym
- 5-[2-[[3-[(1,1-Dimethylethyl)amino]-2-hydroxypropyl]thio]-4-thiazolyl]-2-thiophenecarboxamide Synonym
- Arotinolol Synonym
- (±)-Arotinolol Synonym
- 2-(3-tert-Butylamino-2-hydroxypropylthio)-4-(5-carbamoyl-2-thienyl)thiazole Synonym
- NSC 317940 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 371.55 g/mol | CAS Common Chemistry |
| 371.55300000000005 g/mol | RDKit | |
| 371.553 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C=1SC(=CC1)C=2N=C(SC2)SCC(O)CNC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20) | CAS Common Chemistry |
| InChI Key | InChIKey=BHIAIPWSVYSKJS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148-149 °C | CAS Common Chemistry |
| Name | Arotinolol | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 88.24000000000001 Ų | RDKit |
| 88.24 Ų | RDKit | |
| LogP | 2.8116000000000003 | RDKit |
| 2.8116 | RDKit | |
| 2.58 | chempirical lib | |
| Molar Refractivity | 98.43140000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| Exact Mass | 371.0795899120001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 371.55 g/mol. Edit any field — others recompute live.
