Basic information
- CAS
172998-75-3- Standard SMILES
Cc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OC(C(C)C)C(C)C)c1- InChIKey
WAKNHAAZJSALOV-UHFFFAOYSA-N- Molecular formula
- C20H24ClNO3S
- Average molar mass
- 393.9 g/mol
- Monoisotopic mass
- 393.1165425
Names & identifiers
- Preferred name
- Benzoic acid, 2-chloro-5-(((2-methyl-3-furanyl)thioxomethyl)amino)-, 2-methyl-1-(1-methylethyl)propyl ester
- IUPAC
- 2,4-dimethylpentan-3-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
Names & synonyms
UC538MQ4W8T2SEL172998-75-3UNII-MQ4W8T2SELBenzoic acid, 2-chloro-5-(((2-methyl-3-furanyl)thioxomethyl)amino)-, 2-methyl-1-(1-methylethyl)propyl esterNSC 645548NSC645548NSC-6455482-Chloro-5-((1-(2-methyl-furan-3-yl)-methanethioyl)-amino)-benzoic acid, 1-isopropyl-2-methyl-propyl ester2-Methyl-1-(1-methylethyl)propyl 2-chloro-5-(((2-methyl-3-furanyl)thioxomethyl)amino)benzoate2-Chloro-5-{[1-(2-methyl-furan-3-yl)-methanethioyl]-amino}-benzoic acid, 1-isopropyl-2-methyl-propyl ester2-Methyl-1-(1-methylethyl)propyl 2-chloro-5-[[(2-methyl-3-furanyl)thioxomethyl]amino]benzoate
Show more names
Benzoic acid, 2-chloro-5-[[(2-methyl-3-furanyl)thioxomethyl]amino]-, 2-methyl-1-(1-methylethyl)propyl esterCHEMBL100708DTXSID70169491UC-5382,4-dimethylpentan-3-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoateNCI60_015550(1-isopropyl-2-methyl-propyl) 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
Database identifiers
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 83.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 491
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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