767307-86-8
4-(2-((4-FLUOROANILINO)CARBOTHIOYL)CARBOHYDRAZONOYL)-2-MEO-PH 3-BROMOBENZOATE
Name4-(2-((4-FLUOROANILINO)CARBOTHIOYL)CARBOHYDRAZONOYL)-2-MEO-PH 3-BROMOBENZOATE
FormulaC22 H17 Br F N3 O3 S
1Identification
【Name】
4-(2-((4-FLUOROANILINO)CARBOTHIOYL)CARBOHYDRAZONOYL)-2-MEO-PH 3-BROMOBENZOATE
【CAS】
【MDL】
MFCD06199776
【English Synonyms】
【Formula】
C22 H17 Br F N3 O3 S
【MolWeight】
502.362
【Inchi】
InChI=1S/C22H17BrFN3O3S/c1-29-20-11-14(13-25-27-22(31)26-18-8-6-17(24)7-9-18)5-10-19(20)30-21(28)15-3-2-4-16(23)12-15/h2-13H,1H3,(H2,26,27,31)/b25-13+
【InChIKey】
InChIKey=OWOKTPCUASTHJL-DHRITJCHSA-N
【SMILES】
COc1cc(ccc1OC(=O)c2cccc(c2)Br)/C=N/NC(=S)Nc3ccc(cc3)F
【MOL File】
4-(2-((4-FLUOROANILI….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-(2-((4-FLUOROANILINO)CARBOTHIOYL)CARBOHYDRAZONOYL)-2-MEO-PH 3-BROMOBENZOATE.cml