Basic information
- CAS
178869-97-1- Standard SMILES
COc1ccc(NC(=S)c2ccoc2C)cc1CC(=O)OC(C)C- InChIKey
SGKMPSZPIABAFD-UHFFFAOYSA-N- Molecular formula
- C18H21NO4S
- Average molar mass
- 347.4 g/mol
- Monoisotopic mass
- 347.11912932
Names & identifiers
- Preferred name
- Benzeneacetic acid, 2-methoxy-5-(((2-methyl-3-furanyl)thioxomethyl)amino)-, 1-methylethyl ester
- IUPAC
- propan-2-yl 2-[2-methoxy-5-[(2-methylfuran-3-carbothioyl)amino]phenyl]acetate
Names & synonyms
6E5J4XNU8YUNII-6E5J4XNU8Y178869-97-1NSC 650058Benzeneacetic acid, 2-methoxy-5-(((2-methyl-3-furanyl)thioxomethyl)amino)-, 1-methylethyl esterNSC-650058DTXSID20170557Benzeneacetic acid, 2-methoxy-5-[[(2-methyl-3-furanyl)thioxomethyl]amino]-, 1-methylethyl esterRefChem:117360DTXCID1093048NSC650058CHEMBL1965896
Show more names
NCI60_017493isopropyl 2-[2-methoxy-5-[(2-methylfuran-3-carbothioyl)amino]phenyl]acetatePropan-2-yl {2-methoxy-5-[(2-methylfuran-3-carbothioyl)amino]phenyl}acetate
Database identifiers
- CAS
178869-97-1- PubChem CID
- 3000952
- DTXSID
DTXSID20170557- ChEMBL
CHEMBL1965896- UNII
- 6E5J4XNU8Y
- Nikkaji
- J727.572B
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 92.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 443
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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