Basic information
- CAS
88351-75-1- Standard SMILES
CCOC(=O)c1ccc(NC(=O)c2ccc(NCn3c(=S)n(CNc4ccc(C(=O)Nc5ccc(C(=O)OCC)cc5)cc4)c4ccccc43)cc2)cc1- InChIKey
YYWBBLOLOFZUMU-UHFFFAOYSA-N- Molecular formula
- C41H38N6O6S
- Average molar mass
- 742.8 g/mol
- Monoisotopic mass
- 742.25735413
Names & identifiers
- Preferred name
- Benzoic acid, 4,4'-((2-thioxo-1H-benzimidazole-1,3(2H)-diyl)bis(methyleneimino-4,1-phenylenecarbonylimino))bis-, diethyl ester
- IUPAC
- ethyl 4-[[4-[[3-[[4-[(4-ethoxycarbonylphenyl)carbamoyl]anilino]methyl]-2-sulfanylidenebenzimidazol-1-yl]methylamino]benzoyl]amino]benzoate
Names & synonyms
BRN 4639956Benzoic acid, 4,4'-((2-thioxo-1H-benzimidazole-1,3(2H)-diyl)bis(methyleneimino-4,1-phenylenecarbonylimino))bis-, diethyl ester88351-75-1DTXSID102369941,3-Bis(4-(p-carbethoxyphenylcarbamoyl)phenylaminomethyl)benzimidazolin-2-thioneRefChem:327246DTXCID40159485Diethyl 4,4'-[(2-sulfanylidene-1H-1,3-benzimidazole-1,3(2H)-diyl)bis(methyleneazanediyl-4,1-phenylenecarbonylazanediyl)]dibenzoate
Database identifiers
- CAS
88351-75-1- PubChem CID
- 55796
- DTXSID
DTXSID10236994
Properties
Computed structural properties
- XLogP
- 7.2
- Topological polar surface area
- 173 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 16
- Heavy atoms
- 54
- Formal charge
- 0
- Complexity
- 1,180
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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