1.0 2011-09-21 01:50:04 UTC 2015-07-21 06:59:37 UTC FDB029098 1,4-Benzothiazine-o-quinonimine 1,4-Benzothiazine-o-quinonimine is a reaction intermediate of oxidation of quinonimine. [HMDB] QI C12H12N2O5S 296.299 296.046692194 (3S)-7-[(2R)-2-amino-2-carboxyethyl]-5-oxo-3,5-dihydro-2H-1,4-benzothiazine-3-carboxylic acid (3S)-7-[(2R)-2-amino-2-carboxyethyl]-5-oxo-2,3-dihydro-1,4-benzothiazine-3-carboxylic acid N[C@H](CC1=CC(=O)C2=N[C@H](CSC2=C1)C(O)=O)C(O)=O InChI=1S/C12H12N2O5S/c13-6(11(16)17)1-5-2-8(15)10-9(3-5)20-4-7(14-10)12(18)19/h2-3,6-7H,1,4,13H2,(H,16,17)(H,18,19)/t6-,7-/m1/s1 NANJICKTJNNTGA-RNFRBKRXSA-N belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Benzothiazines Organic compounds Organoheterocyclic compounds Benzothiazines Aliphatic heteropolycyclic compounds Amino acids Azacyclic compounds Carboxylic acids D-alpha-amino acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Ketimines Ketones Monoalkylamines Organic oxides Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Thioenol ethers Aliphatic heteropolycyclic compound Alpha-amino acid Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Azacycle Benzothiazine Carbonyl group Carboxylic acid Carboxylic acid derivative D-alpha-amino acid Dicarboxylic acid or derivatives Hydrocarbon derivative Imine Ketimine Ketone Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Propargyl-type 1,3-dipolar organic compound Thioenolether Solid logp -2.12 ALOGPS logs -2.76 ALOGPS solubility 5.21e-01 g/l ALOGPS logp -2.3 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic 9.26 ChemAxon iupac (3S)-7-[(2R)-2-amino-2-carboxyethyl]-5-oxo-3,5-dihydro-2H-1,4-benzothiazine-3-carboxylic acid ChemAxon average_mass 296.299 ChemAxon mono_mass 296.046692194 ChemAxon smiles N[C@H](CC1=CC(=O)C2=N[C@H](CSC2=C1)C(O)=O)C(O)=O ChemAxon formula C12H12N2O5S ChemAxon inchi InChI=1S/C12H12N2O5S/c13-6(11(16)17)1-5-2-8(15)10-9(3-5)20-4-7(14-10)12(18)19/h2-3,6-7H,1,4,13H2,(H,16,17)(H,18,19)/t6-,7-/m1/s1 ChemAxon inchikey NANJICKTJNNTGA-RNFRBKRXSA-N ChemAxon polar_surface_area 130.05 ChemAxon refractivity 73.24 ChemAxon polarizability 28.28 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20251 Specdb::CMs 39934 Specdb::CMs 147756 Specdb::MsMs 311098 Specdb::MsMs 311099 Specdb::MsMs 311100 Specdb::MsMs 355987 Specdb::MsMs 355988 Specdb::MsMs 355989 Specdb::MsMs 2376797 Specdb::MsMs 2376798 Specdb::MsMs 2376799 Specdb::MsMs 2562744 Specdb::MsMs 2562745 Specdb::MsMs 2562746 Specdb::NmrOneD 97638 Specdb::NmrOneD 97639 Specdb::NmrOneD 97640 Specdb::NmrOneD 97641 Specdb::NmrOneD 97642 Specdb::NmrOneD 97643 Specdb::NmrOneD 97644 Specdb::NmrOneD 97645 Specdb::NmrOneD 97646 Specdb::NmrOneD 97647 Specdb::NmrOneD 97648 Specdb::NmrOneD 97649 Specdb::NmrOneD 97650 Specdb::NmrOneD 97651 Specdb::NmrOneD 97652 Specdb::NmrOneD 97653 Specdb::NmrOneD 97654 Specdb::NmrOneD 97655 Specdb::NmrOneD 97656 Specdb::NmrOneD 97657 HMDB12491