2-[2-(1,3-Benzothiazol-2-ylsulfanyl)acetyl]-[1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium-1-olate
Basic information
- CAS
66085-22-1- Standard SMILES
O=C(CSc1nc2ccccc2s1)c1sc2sc3ccccc3[n+]2c1[O-]- InChIKey
INBZJBYYDIOHLH-UHFFFAOYSA-N- Molecular formula
- C18H10N2O2S4
- Average molar mass
- 414.6 g/mol
- Monoisotopic mass
- 413.96251226
Names & identifiers
- Preferred name
- 2-[2-(1,3-Benzothiazol-2-ylsulfanyl)acetyl]-[1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium-1-olate
- IUPAC
- 2-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-[1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium-1-olate
Names & synonyms
NSC339601NSC-33960166085-22-1CHEMBL1994993SCHEMBL19871043
Database identifiers
- CAS
66085-22-1- PubChem CID
- 5458770
- ChEMBL
CHEMBL1994993
Properties
Computed structural properties
- XLogP
- 8
- Topological polar surface area
- 167 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 553
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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