765298-54-2
2-(2-(AMINOCARBOTHIOYL)CARBOHYDRAZONOYL)5-((4-CL-BENZOYL)OXY)PH 4-CHLOROBENZOATE
Name2-(2-(AMINOCARBOTHIOYL)CARBOHYDRAZONOYL)5-((4-CL-BENZOYL)OXY)PH 4-CHLOROBENZOATE
FormulaC22 H15 Cl2 N3 O4 S
1Identification
【Name】
2-(2-(AMINOCARBOTHIOYL)CARBOHYDRAZONOYL)5-((4-CL-BENZOYL)OXY)PH 4-CHLOROBENZOATE
【CAS】
【MDL】
MFCD06199674
【English Synonyms】
【Formula】
C22 H15 Cl2 N3 O4 S
【MolWeight】
488.349
【Inchi】
InChI=1S/C22H15Cl2N3O4S/c23-16-6-1-13(2-7-16)20(28)30-18-10-5-15(12-26-27-22(25)32)19(11-18)31-21(29)14-3-8-17(24)9-4-14/h1-12H,(H3,25,27,32)/b26-12+
【InChIKey】
InChIKey=DDUWPFILJSQKCA-RPPGKUMJSA-N
【SMILES】
c1cc(ccc1C(=O)Oc2ccc(c(c2)OC(=O)c3ccc(cc3)Cl)/C=N/NC(=S)N)Cl
【MOL File】
2-(2-(AMINOCARBOTHIO….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:7
XLogP3:6.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
2-(2-(AMINOCARBOTHIOYL)CARBOHYDRAZONOYL)5-((4-CL-BENZOYL)OXY)PH 4-CHLOROBENZOATE.cml