4Hbc337fkk
Basic information
- CAS
61791-85-3- Standard SMILES
Cc1ccc2nc(-c3ccc(NC(=O)CC#N)cc3)sc2c1S(=O)(=O)O- InChIKey
ITAIHDRPLZCUND-UHFFFAOYSA-N- Molecular formula
- C17H13N3O4S2
- Average molar mass
- 387.4 g/mol
- Monoisotopic mass
- 387.03474825
Names & identifiers
- Preferred name
- 4Hbc337fkk
- IUPAC
- 2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
Names & synonyms
4HBC337FKK2-[4-[(2-Cyanoacetyl)amino]phenyl]-6-methyl-7-benzothiazolesulfonic acid7-Benzothiazolesulfonic acid, 2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-7-Benzothiazolesulfonic acid, 2-[4-[(cyanoacetyl)amino]phenyl]-6-methyl-61791-85-3
Database identifiers
- CAS
61791-85-3- PubChem CID
- 81235
- UNII
- 4HBC337FKK
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 157 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 676
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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