Basic information
- Standard SMILES
CCOC(=O)C(=C1SC(=S)N(CC(=O)O)C1=O)c1csc(NC(=O)Nc2c(C)cccc2C)n1- InChIKey
LJALLBCSQKOZBJ-UHFFFAOYSA-N- Molecular formula
- C21H20N4O6S3
- Average molar mass
- 520.6 g/mol
Names & identifiers
- Preferred name
- 5-{1-Ethoxycarbonyl-1-[2-[3-(2,6-xylyl)ureido]thiazol-4-yl]-methylene}rhodanine-3-acetic acid
- IUPAC
- 2-[5-[1-[2-[(2,6-dimethylphenyl)carbamoylamino]-1,3-thiazol-4-yl]-2-ethoxy-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Names & synonyms
SCHEMBL10464607LJALLBCSQKOZBJ-UHFFFAOYSA-N5-{1-Ethoxycarbonyl-1-[2-[3-(2,6-xylyl)ureido]thiazol-4-yl]-methylene}rhodanine-3-acetic acid
Database identifiers
- PubChem CID
- 54036067
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 224 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 8
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 888
Related reactions
2 records
Compound notes
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