16195072 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 53 16 16 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 4 1 2 2 3 3 4 4 4 5 5 6 7 8 8 9 9 9 10 10 11 12 13 13 13 14 14 15 15 15 16 6 7 11 16 5 7 9 6 10 8 13 11 14 15 17 18 12 19 12 20 21 22 23 16 24 25 26 27 28 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 3.1141 3.2251 1.2036 4.6189 3.8819 3.0158 4.2138 2.1498 5.5974 3.8819 2.1498 3.0158 4.7138 1.2036 6.2652 0.62 6.1238 5.3661 4.4188 3.0158 4.1768 5.0238 5.2507 1.011 5.8038 6.6793 6.7267 0 0 3.999 6.7756 4.8038 5.4709 4.9709 3.896 5.4709 5.01 6.4709 6.4709 6.9709 3.03 5.1661 4.2657 5.9709 5.3376 5.5853 6.7809 7.5909 2.72 2.493 3.34 4.5768 3.8516 3.8042 4.6798 5.9709 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 5 6 8 8 10 11 14 6 7 11 16 5 7 6 10 8 11 14 12 12 16 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 246 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C072000060020000000000000000000000016240000030000000000000005801FE00001C04000000000C08C55E04B2C1F30C1008A4032462440083F0A0610A3848D83C3864980820A2E09091842008608000E8C8071080800E00040040400401000008008080080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-ethyl-2-methyl-thieno[2,3-g][1,3]benzothiazol-3-ium;iodide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-ethyl-2-methylthieno[2,3-g][1,3]benzothiazol-3-ium;iodide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-ethyl-2-methylthieno[2,3-g][1,3]benzothiazol-3-ium;iodide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-ethyl-2-methylthieno[2,3-g][1,3]benzothiazol-3-ium;iodide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-ethyl-2-methyl-thieno[2,3-g][1,3]benzothiazol-3-ium;iodide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-ethyl-2-methyl-thieno[2,3-g][1,3]benzothiazol-3-ium;iodide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H12NS2.HI/c1-3-13-8(2)15-12-9-6-7-14-11(9)5-4-10(12)13;/h4-7H,3H2,1-2H3;1H/q+1;/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GAGZXRGECPOTCL-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.94559 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H12INS2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[N+]1=C(SC2=C1C=CC3=C2C=CS3)C.[I-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[N+]1=C(SC2=C1C=CC3=C2C=CS3)C.[I-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 60.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.94559 16 0 0 0 0 0 0 0 2 -1