1.0 2010-04-08 22:14:14 UTC 2019-11-26 03:17:21 UTC FDB019266 Brassilexin Isolated from leaves of brown mustard (Brassica juncea) (Cruciferae). Brassilexin is found in many foods, some of which are cauliflower, chinese mustard, herbs and spices, and chinese cabbage. 8H-Isothiazolo(5,4-b)indole Brassilexin Brassilexine C9H6N2S 174.222 174.025168892 8H-[1,2]thiazolo[5,4-b]indole 8H-[1,2]thiazolo[5,4-b]indole 119752-76-0 N1C2=C(C=NS2)C2=CC=CC=C12 InChI=1S/C9H6N2S/c1-2-4-8-6(3-1)7-5-10-12-9(7)11-8/h1-5,11H NHMBEDDKDVIBQD-UHFFFAOYSA-N belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Indoles Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles Aromatic heteropolycyclic compounds Azacyclic compounds Benzenoids Heteroaromatic compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Pyrroles Thiazoles Aromatic heteropolycyclic compound Azacycle Azole Benzenoid Heteroaromatic compound Hydrocarbon derivative Indole Organic nitrogen compound Organonitrogen compound Organopnictogen compound Pyrrole Thiazole logp 2.43 ALOGPS logs -3.21 ALOGPS solubility 1.07e-01 g/l ALOGPS melting_point Mp 164-167° logp 2.42 ChemAxon pka_strongest_acidic 10.78 ChemAxon pka_strongest_basic 0.79 ChemAxon iupac 8H-[1,2]thiazolo[5,4-b]indole ChemAxon average_mass 174.222 ChemAxon mono_mass 174.025168892 ChemAxon smiles N1C2=C(C=NS2)C2=CC=CC=C12 ChemAxon formula C9H6N2S ChemAxon inchi InChI=1S/C9H6N2S/c1-2-4-8-6(3-1)7-5-10-12-9(7)11-8/h1-5,11H ChemAxon inchikey NHMBEDDKDVIBQD-UHFFFAOYSA-N ChemAxon polar_surface_area 28.68 ChemAxon refractivity 48.34 ChemAxon polarizability 17.83 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9789 Specdb::CMs 156432 Specdb::MsIr 8212 Specdb::MsIr 8213 Specdb::MsIr 8214 Specdb::MsMs 13133 Specdb::MsMs 13134 Specdb::MsMs 13135 Specdb::MsMs 19805 Specdb::MsMs 19806 Specdb::MsMs 19807 Specdb::MsMs 2811497 Specdb::MsMs 2811498 Specdb::MsMs 2811499 Specdb::MsMs 2894486 Specdb::MsMs 2894487 Specdb::MsMs 2894488 HMDB39638 #<Reference:0x000055ce321032d0> #<Reference:0x000055ce32103118> Brassicas Unknown generic 3705 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 Chinese cabbage Type 1 specific Brassica rapa 3711 Chinese mustard Type 1 specific Brassica juncea 3707 Herbs and Spices Unknown generic