765309-93-1
4-BR-2-(2-((4-FLUOROANILINO)CARBOTHIOYL)CARBOHYDRAZONOYL)PH 4-METHOXYBENZOATE
Name4-BR-2-(2-((4-FLUOROANILINO)CARBOTHIOYL)CARBOHYDRAZONOYL)PH 4-METHOXYBENZOATE
FormulaC22 H17 Br F N3 O3 S
1Identification
【Name】
4-BR-2-(2-((4-FLUOROANILINO)CARBOTHIOYL)CARBOHYDRAZONOYL)PH 4-METHOXYBENZOATE
【CAS】
【MDL】
MFCD05153818
【English Synonyms】
【Formula】
C22 H17 Br F N3 O3 S
【MolWeight】
502.362
【Inchi】
InChI=1S/C22H17BrFN3O3S/c1-29-19-9-2-14(3-10-19)21(28)30-20-11-4-16(23)12-15(20)13-25-27-22(31)26-18-7-5-17(24)6-8-18/h2-13H,1H3,(H2,26,27,31)/b25-13+
【InChIKey】
InChIKey=ZFPLEXNXNWULHA-DHRITJCHSA-N
【SMILES】
COc1ccc(cc1)C(=O)Oc2ccc(cc2/C=N/NC(=S)Nc3ccc(cc3)F)Br
【MOL File】
4-BR-2-(2-((4-FLUORO….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-FLUOROANILINO)CARBOTHIOYL)CARBOHYDRAZONOYL)PH 4-METHOXYBENZOATE.cml