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(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
Names and Synonyms:
(2S,3S)-3-Hydroxy-2-(4-Methoxyphenyl)-2,3-Dihydro-1,5-Benzothiazepin-4(5H)-One
1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-, (2S,3S)-
1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-, (2S-cis)-
(2S,3S)-2,3-Dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
(2S,3S)-3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one
Identifiers:
SMILES:
COc1ccc([C@@H]2Sc3ccccc3N=C(O)[C@@H]2O)cc1
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
Key Properties
Melting Point
208-210 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
4
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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.37 g/mol | CAS Common Chemistry |
| 301.367 g/mol | RDKit | |
| 301.07726434 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 83.76460000000003 | RDKit |
