36228 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 16 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -1 2 -1 4 1 5 1 3 3 4 4 4 5 5 5 5 6 6 7 8 8 9 10 11 11 12 13 13 13 7 10 6 10 15 9 18 19 20 7 8 11 9 14 12 13 12 16 17 21 22 23 1 1 1 2 1 1 1 1 1 2 1 1 2 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 2.8929 2.8929 4.0812 4.0812 0.5369 3.135 3.135 2.269 1.403 4.6648 2.269 1.403 5.6648 2.269 4.2738 2.269 0.866 0 0.2269 0.8469 5.6648 6.2848 5.6648 0 2.4951 5.8054 7.4149 7.6101 7.1101 6.1101 7.6101 7.1101 6.6101 5.6101 6.1101 6.6101 8.2301 8.0042 4.9901 5.8001 7.9201 7.0732 8.1471 5.9901 6.6101 7.2301 8 8 8 8 8 8 8 8 8 8 3 3 4 4 6 6 7 8 9 11 7 10 6 10 7 8 11 9 12 12 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 151 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 2 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C073000046000000000000000000000000016000000030000000000000005801F000001C0410000000080881560032C1B2C99008A4012462440083F2A0610A3948993C3064980820A2E0D1D1842408609000E8C8071000000000040000040001000008000008000200000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 (2-methyl-1,3-benzothiazol-3-ium-5-yl)ammonium;dichloride IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 (2-methyl-1,3-benzothiazol-3-ium-5-yl)ammonium;dichloride IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 (2-methyl-1,3-benzothiazol-3-ium-5-yl)azanium;dichloride IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 (2-methyl-1,3-benzothiazol-3-ium-5-yl)azanium;dichloride IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 (2-methyl-1,3-benzothiazol-3-ium-5-yl)ammonium;dichloride InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C8H8N2S.2ClH/c1-5-10-7-4-6(9)2-3-8(7)11-5;;/h2-4H,9H2,1H3;2*1H InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 ZNIGVBCUUZGYDU-UHFFFAOYSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 235.994175 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C8H10Cl2N2S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 237.1494 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CC1=[NH+]C2=C(S1)C=CC(=C2)[NH3+].[Cl-].[Cl-] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CC1=[NH+]C2=C(S1)C=CC(=C2)[NH3+].[Cl-].[Cl-] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 70 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 235.994175 13 0 0 0 0 0 0 0 3 1