769150-53-0
4-BR-2-(2-((4-METHOXYANILINO)CARBOTHIOYL)CARBOHYDRAZONOYL)PH 4-CHLOROBENZOATE
Name4-BR-2-(2-((4-METHOXYANILINO)CARBOTHIOYL)CARBOHYDRAZONOYL)PH 4-CHLOROBENZOATE
FormulaC22 H17 Br Cl N3 O3 S
1Identification
【Name】
4-BR-2-(2-((4-METHOXYANILINO)CARBOTHIOYL)CARBOHYDRAZONOYL)PH 4-CHLOROBENZOATE
【CAS】
【MDL】
MFCD05153950
【English Synonyms】
【Formula】
C22 H17 Br Cl N3 O3 S
【MolWeight】
518.817
【Inchi】
InChI=1S/C22H17BrClN3O3S/c1-29-19-9-7-18(8-10-19)26-22(31)27-25-13-15-12-16(23)4-11-20(15)30-21(28)14-2-5-17(24)6-3-14/h2-13H,1H3,(H2,26,27,31)/b25-13+
【InChIKey】
InChIKey=GUZLCWONZHQUKI-DHRITJCHSA-N
【SMILES】
COc1ccc(cc1)NC(=S)N/N=C/c2cc(ccc2OC(=O)c3ccc(cc3)Cl)Br
【MOL File】
4-BR-2-(2-((4-METHOX….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:6
XLogP3:6.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
4-BR-2-(2-((4-METHOXYANILINO)CARBOTHIOYL)CARBOHYDRAZONOYL)PH 4-CHLOROBENZOATE.cml