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Molecule
(2S,3S)-3-Hydroxy-2-(4-Methoxyphenyl)-2,3-Dihydro-1,5-Benzothiazepin-4(5H)-One
CAS: 42399-49-5 · C16H15NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 42399-49-5
- Molecular Formula
- C16H15NO3S
- Molecular Mass
- 301.37 g/mol
Identifiers
CAS Registry Number
42399-49-5
SMILES
COc1ccc([C@@H]2Sc3ccccc3N=C(O)[C@@H]2O)cc1
InChI Key
LHBHZALHFIQJGJ-CABCVRRESA-N
InChI
InChI=1S/C16H15NO3S/c1-20-11-8-6-10(7-9-11)15-14(18)16(19)17-12-4-2-3-5-13(12)21-15/h2-9,14-15,18H,1H3,(H,17,19)/t14-,15+/m1/s1
Names and Synonyms
- (2S,3S)-3-Hydroxy-2-(4-Methoxyphenyl)-2,3-Dihydro-1,5-Benzothiazepin-4(5H)-One Synonym
- 1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-, (2S,3S)- Synonym
- 1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-, (2S-cis)- Synonym
- (2S,3S)-2,3-Dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one Synonym
- (2S,3S)-3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.37 g/mol | CAS Common Chemistry |
| 301.367 g/mol | RDKit | |
| 303.253 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC=2C=CC=CC2SC(C3=CC=C(OC)C=C3)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C16H15NO3S/c1-20-11-8-6-10(7-9-11)15-14(18)16(19)17-12-4-2-3-5-13(12)21-15/h2-9,14-15,18H,1H3,(H,17,19)/t14-,15+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LHBHZALHFIQJGJ-CABCVRRESA-N | CAS Common Chemistry |
| Melting Point | 208-210 °C | CAS Common Chemistry |
| Name | (2S,3S)-3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.05 Ų | RDKit |
| LogP | 3.491100000000001 | RDKit |
| 3.4911 | RDKit | |
| Molar Refractivity | 83.76460000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| Exact Mass | 301.07726434 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 = 301.37 g/mol. Edit any field — others recompute live.
