Basic information
- CAS
178870-22-9- Standard SMILES
Cc1ccoc1C(=S)Nc1ccc(Cl)c(C(=O)OC(C)C)c1- InChIKey
BHDMQRMPZDIRGJ-UHFFFAOYSA-N- Molecular formula
- C16H16ClNO3S
- Average molar mass
- 337.8 g/mol
- Monoisotopic mass
- 337.0539422
Names & identifiers
- Preferred name
- Benzoic acid, 2-chloro-5-(((3-methyl-2-furanyl)thioxomethyl)amino)-, 1-methylethyl ester
- IUPAC
- propan-2-yl 2-chloro-5-[(3-methylfuran-2-carbothioyl)amino]benzoate
Names & synonyms
178870-22-9Benzoic acid, 2-chloro-5-(((3-methyl-2-furanyl)thioxomethyl)amino)-, 1-methylethyl esterBenzoic acid, 2-chloro-5-[[(3-methyl-2-furanyl)thioxomethyl]amino]-, 1-methylethyl esterDTXSID20170577propan-2-yl 2-chloro-5-[(3-methylfuran-2-carbothioyl)amino]benzoateisopropyl 2-chloro-5-[(3-methylfuran-2-carbothioyl)amino]benzoate
Database identifiers
- CAS
178870-22-9- PubChem CID
- 3000951
- DTXSID
DTXSID20170577
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 83.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 418
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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