536984-21-1
5-BROMO-2-[[[[[4-(1-METHYLETHYL)PHENOXY]ACETYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
Name5-BROMO-2-[[[[[4-(1-METHYLETHYL)PHENOXY]ACETYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
pro_formulaC19 H19 Br N2 O4 S
1Identification
【Name】
5-BROMO-2-[[[[[4-(1-METHYLETHYL)PHENOXY]ACETYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
【CAS】
【MDL】
MFCD03573674
【中文同义词】
【EnglishSynonyms】
【pro_formula】
C19 H19 Br N2 O4 S
【pro_molWeight】
451.339
【Inchi】
InChI=1S/C19H19BrN2O4S/c1-11(2)12-3-6-14(7-4-12)26-10-17(23)22-19(27)21-16-8-5-13(20)9-15(16)18(24)25/h3-9,11H,10H2,1-2H3,(H,24,25)(H2,21,22,23,27)
【InChIKey】
InChIKey=BMMANCGBTHGFON-UHFFFAOYSA-N
【SMILES】
CC(C)c1ccc(cc1)OCC(=O)NC(=S)Nc2ccc(cc2C(=O)O)Br
【MOL File】
5-BROMO-2-[[[[[4-(1-….mol
2ChemicalProperties
【ComputedProperties】
pro_donors:3
pro_acceptors:6
XLogP3:5.0
Bulk/Fine:F
3MaterialMSDS
4CMLFile
5-BROMO-2-[[[[[4-(1-METHYLETHYL)PHENOXY]ACETYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID.cml