Basic information
- Standard SMILES
CC(C)(CC(=O)O)CN1C(=O)c2cc3oc(-c4ccc(Cl)cc4)cc3n2C1=S- InChIKey
RUMFDHCOSCLYQC-UHFFFAOYSA-N- Molecular formula
- C20H17ClN2O4S
- Average molar mass
- 416.9 g/mol
Names & identifiers
- Preferred name
- 4-[2-(4-chloro-phenyl)-6-oxo-4-thioxo-6H-1-oxa-3b,5-diaza-cyclopenta[a]pentalen-5-yl]-3,3-dimethyl-butyric acid
- IUPAC
- 4-[4-(4-chlorophenyl)-9-oxo-11-sulfanylidene-5-oxa-1,10-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7-trien-10-yl]-3,3-dimethylbutanoic acid
Names & synonyms
SCHEMBL3067002RUMFDHCOSCLYQC-UHFFFAOYSA-N4-[2-(4-chloro-phenyl)-6-oxo-4-thioxo-6H-1-oxa-3b,5-diaza-cyclopenta[a]pentalen-5-yl]-3,3-dimethyl-butyric acid
Database identifiers
- PubChem CID
- 11567896
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 679
Related reactions
4 records
Compound notes
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