(2S,3S)-(+)-2,3-Dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one

HCID 3260419

Notes Reactions

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Basic information

Standard SMILES: COc1ccc(C2Sc3ccccc3NC(=O)C2O)cc1
InChIKey: LHBHZALHFIQJGJ-UHFFFAOYSA-N
Molecular formula: C16H15NO3S
Average molar mass: 301.4 g/mol

Names & identifiers

Preferred name: (2S,3S)-(+)-2,3-Dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
IUPAC: 3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one

Names & synonyms

(2S,3S)-(+)-2,3-Dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one30825-34-4SCHEMBL64794623-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-oneSB44216SB485513-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydrobenzo[b][1,4]thiazepin-4(5H)-one

Database identifiers

PubChem CID: 3260419
Nikkaji: J68.153I

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 83.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 21
Formal charge: 0
Complexity: 371

Related reactions

20 records

New reaction record

HRID 94874As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 102505As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 118413As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 149395As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 185209As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 301441As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 319246As productTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 668137As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

Compound notes

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