{"ymdb_id":"YMDB01432","created_at":"2011-07-25T20:37:08.000Z","updated_at":"2016-09-08T18:36:40.000Z","name":"Benzothiazole","cas":"95-16-9","state":"Liquid","melting_point":"2 oC","description":"Benzothiazole is a thiazole, a type of nitrogenous heterocycle compound. Thiazoles are found in different processed foods and are the products of the Maillard reaction, which involves an amino acid and a reducing sugar. Thiazoles are volatile compounds responsible for popcorn, roasted, and peanuts aromas. Benzothiazole is also found in yeast extracts. [PMID: 12358442]","experimental_water_solubility":"4.3 mg/mL at 25 oC [CHEMICALS INSPECTION AND TESTING INSTITU (1992)]","experimental_logp_hydrophobicity":"2.01 [HANSCH,C ET AL. (1995)]","location":null,"synthesis_reference":null,"chebi_id":"45993","hmdb_id":null,"kegg_id":"C10910","pubchem_id":"46937165","cs_id":"6952","foodb_id":null,"wikipedia_link":"benzothiazole","biocyc_id":null,"iupac":"1,3-benzothiazole","traditional_iupac":"benzothiazole","logp":"2.1134717653333333","pka":null,"alogps_solubility":"7.65e-01 g/l","alogps_logp":"2.13","alogps_logs":"-2.25","acceptor_count":"1","donor_count":"0","rotatable_bond_count":"0","polar_surface_area":"12.89","refractivity":"37.128699999999995","polarizability":"13.613239251755525","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"2.277467273992971","pka_strongest_acidic":null,"bioavailability":"1","number_of_rings":"2","rule_of_five":"1","ghose_filter":"0","veber_rule":"1","mddr_like_rule":"0","synonyms":["1-Thia-3-azaindene","1,3-Benzothiazole","2-Methylthiobenzothiazole","Benzosulfonazole","Benzothiazol","BENZOTHIAZOLE","BT"],"pathways":[],"growth_conditions":[],"references":[{"pubmed_id":16968089,"citation":"Mahadevan, K., Farmer, L. (2006). \"Key odor impact compounds in three yeast extract pastes.\" J Agric Food Chem 54:7242-7250."}],"proteins":[]}