TA 993
Basic information
- CAS
122024-96-8- Standard SMILES
CC(=O)OC1C(=O)N(CCN(C)C)c2ccc(C)cc2SC1c1ccc(C)cc1- InChIKey
FVGKAJGOHWOXLU-UHFFFAOYSA-N- Molecular formula
- C23H28N2O3S
- Average molar mass
- 412.5 g/mol
- Monoisotopic mass
- 412.18206393
Overview
structure given in first source; RN given refers to (cis-(-))- isomer
Names & identifiers
- Preferred name
- TA 993
- IUPAC
- [5-[2-(dimethylamino)ethyl]-8-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
- English name
- TA 993
- Molecular formula
- C23H28N2O3S
- Molecular weight
- 412.54502
Names & synonyms
122024-96-8TA 993TA-993RefChem:1870823-Acetoxy-5-(2-(dimethylamino)ethyl)-2,3-dihydro-8-methyl-2-(4-methylphenyl)-1,5-benzothiazepin-4(5H)-oneSCHEMBL8755349DTXSID40924059cis-(-)-3-(Acetyloxy)-5-(2-(dimethylamino)ethyl)-2,3-dihydro-8-methyl-2-(4-methylphenyl)-1,5-benzothiazepin-4(5H)-one1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-(2-(dimethylamino)ethyl)-2,3-dihydro-8-methyl-2-(4-methylphenyl)-, cis-(-)-5-[2-(Dimethylamino)ethyl]-8-methyl-2-(4-methylphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate
Database identifiers
- CAS
122024-96-8- PubChem CID
- 129579
- DTXSID
DTXSID40924059
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 75.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 576
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Related reactions
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Compound notes
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