4-Chloro-3-[3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoylcarbamothioylamino]benzoic acid

Base Information

• Chemical Name: 4-Chloro-3-[3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoylcarbamothioylamino]benzoic acid
• CAS No.: 530131-47-6
• Molecular Formula: C18H13Br2ClN2O4S
• Molecular Weight: 548.63
• DSSTox Substance ID: DTXSID00403799
• Mol file: 530131-47-6.mol

Synonyms:530131-47-6;4-chloro-3-[3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoylcarbamothioylamino]benzoic acid;DTXSID00403799;4-CHLORO-3-[[[[3-(3,5-DIBROMO-2-METHOXYPHENYL)-1-OXO-2-PROPENYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID

Chemical Property of 4-Chloro-3-[3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoylcarbamothioylamino]benzoic acid

Chemical Property:

• PSA: 130.28000
• LogP: 6.15900
• XLogP3: 5.5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 547.86308
• Heavy Atom Count: 28
• Complexity: 624

Purity/Quality:

4-CHLORO-3-[[[[3-(3,5-DIBROMO-2-METHOXYPHENYL)-1-OXO-2-PROPENYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1Br)Br)C=CC(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)O)Cl