Basic information
- Standard SMILES
O=C(CCCN1CCN(c2nsc3ccccc23)CC1)c1cc2c(s1)SCCNC2=O.O=C(O)C(=O)O- InChIKey
VQLLCUDTNYGWKM-UHFFFAOYSA-N- Molecular formula
- C24H26N4O6S3
- Average molar mass
- 562.7 g/mol
- Monoisotopic mass
- 562.10144808
Names & identifiers
- Preferred name
- 7-(4-(4-(1,2-benzisothiazol-3-yl) piperazin-1-yl)butyryl)-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5(4H)-one oxalate
- IUPAC
- 7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butanoyl]-3,4-dihydro-2H-thieno[3,2-f][1,4]thiazepin-5-one;oxalic acid
Names & synonyms
SCHEMBL8991858VQLLCUDTNYGWKM-UHFFFAOYSA-N7-(4-(4-(1,2-benzisothiazol-3-yl) piperazin-1-yl)butyryl)-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5(4H)-one oxalate7-(4-(4-(1,2-benzisothiazol-3-yl)piperazin-1-yl)butyryl)-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5(4H)-one oxalate
Database identifiers
- PubChem CID
- 67744150
Properties
Computed structural properties
- Topological polar surface area
- 222 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 7
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 732
Related reactions
5 records
Compound notes
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