Basic information
- CAS
172998-62-8- Standard SMILES
CC(C)C(OC(=O)c1cc(NC(=S)c2cccn2C)ccc1Cl)C(C)C- InChIKey
GIUIBLWYGMVFHQ-UHFFFAOYSA-N- Molecular formula
- C20H25ClN2O2S
- Average molar mass
- 392.9 g/mol
- Monoisotopic mass
- 392.1325269
Names & identifiers
- Preferred name
- Benzoic acid, 2-chloro-5-(((1-methyl-1H-pyrrol-2-yl)thioxomethyl)amino)-, 2-methyl-1-(1-methylethyl)propyl ester
- IUPAC
- 2,4-dimethylpentan-3-yl 2-chloro-5-[(1-methylpyrrole-2-carbothioyl)amino]benzoate
Names & synonyms
UC79NSC648344KB3Z7SV2E7172998-62-8Benzoic acid, 2-chloro-5-(((1-methyl-1H-pyrrol-2-yl)thioxomethyl)amino)-, 2-methyl-1-(1-methylethyl)propyl esterUNII-KB3Z7SV2E7NSC 648344NSC-6483442-Chloro-5-((1-(1-methyl-1H-pyrrol-2-yl)-methanethioyl)-amino)-benzoic acid, 1-isopropyl-2-methyl-propyl ester2-Methyl-1-(1-methylethyl)propyl 2-chloro-5-(((1-methyl-1H-pyrrol-2-yl)thioxomethyl)amino)benzoate2-Chloro-5-{[1-(1-methyl-1H-pyrrol-2-yl)-methanethioyl]-amino}-benzoic acid, 1-isopropyl-2-methyl-propyl ester2-Methyl-1-(1-methylethyl)propyl 2-chloro-5-[[(1-methyl-1H-pyrrol-2-yl)thioxomethyl]amino]benzoate
Show more names
Benzoic acid, 2-chloro-5-[[(1-methyl-1H-pyrrol-2-yl)thioxomethyl]amino]-, 2-methyl-1-(1-methylethyl)propyl esterDTXSID10169490UC-79(1-isopropyl-2-methyl-propyl) 2-chloro-5-[(1-methylpyrrole-2-carbothioyl)amino]benzoate2,4-Dimethylpentan-3-yl 2-chloro-5-[(1-methyl-1H-pyrrole-2-carbothioyl)amino]benzoate
Database identifiers
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 75.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 492
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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