4-Chloro-3-({[(4-chloro-3-methylphenoxy)acetyl]carbamothioyl}amino)benzoic acid
Basic information
- CAS
532421-00-4- Standard SMILES
Cc1cc(OCC(=O)NC(=S)Nc2cc(C(=O)O)ccc2Cl)ccc1Cl- InChIKey
XWFREYJZZZQSLL-UHFFFAOYSA-N- Molecular formula
- C17H14Cl2N2O4S
- Average molar mass
- 413.3 g/mol
- Monoisotopic mass
- 412.0051335
Names & identifiers
- Preferred name
- 4-Chloro-3-({[(4-chloro-3-methylphenoxy)acetyl]carbamothioyl}amino)benzoic acid
- IUPAC
- 4-chloro-3-[[2-(4-chloro-3-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
- English name
- 4-CHLORO-3-[[[[(4-CHLORO-3-METHYLPHENOXY)ACETYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
- Molecular formula
- C17H14Cl2N2O4S
- Molecular weight
- 413.28
Names & synonyms
532421-00-44-chloro-3-({[(4-chloro-3-methylphenoxy)acetyl]carbamothioyl}amino)benzoic acidSTK000344DTXSID00405399AKOS000294185DB-3056834-Chloro-3-[[[[(4-chloro-3-methylphenoxy)acetyl ]amino]thioxomethyl ]amino]-benzoic acid4-CHLORO-3-[[[[(4-CHLORO-3-METHYLPHENOXY)ACETYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACIDBENZOIC ACID, 4-CHLORO-3-[[[[(4-CHLORO-3-METHYLPHENOXY)ACETYL]AMINO]THIOXOMETHYL]AMINO]-Benzoic acid, 4-chloro-3-[[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]thioxomethyl]amino]-
Database identifiers
- CAS
532421-00-4- PubChem CID
- 4669488
- DTXSID
DTXSID00405399
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 537
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Related reactions
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Compound notes
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