Basic information
- Standard SMILES
CCCCN1C(=O)C(Nc2ccc3[nH]c(=S)sc3c2)=C(c2ccccc2)S1(=O)=O- InChIKey
NYRPXOLEYHUNMZ-UHFFFAOYSA-N- Molecular formula
- C20H19N3O3S3
- Average molar mass
- 445.6 g/mol
- Monoisotopic mass
- 445.058855
Names & identifiers
- Preferred name
- 2-Butyl-5-phenyl-4-[(2-thioxo-2,3-dihydro-1,3-benzothiazol-6-yl)amino]isothiazol-3(2H)-one 1,1-dioxide
- IUPAC
- 2-butyl-1,1-dioxo-5-phenyl-4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]-1,2-thiazol-3-one
Names & synonyms
SCHEMBL3487923NYRPXOLEYHUNMZ-UHFFFAOYSA-N2-Butyl-5-phenyl-4-[(2-thioxo-2,3-dihydro-1,3-benzothiazol-6-yl)amino]isothiazol-3(2H)-one 1,1-dioxide
Database identifiers
- PubChem CID
- 11619211
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 144 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 800
Related reactions
1 records
Compound notes
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