58612661 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 11 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 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 1 1 1 3 1 4 -1 1 1 1 1 2 2 3 7 7 8 8 9 9 10 11 12 12 13 14 14 15 16 16 17 17 17 18 18 19 19 20 20 20 21 22 23 24 24 25 25 25 26 26 27 27 28 29 30 30 30 4 5 6 9 10 13 4 11 13 23 24 10 12 11 14 15 17 16 15 31 32 18 19 33 34 35 21 36 22 37 21 22 23 38 39 40 26 27 28 29 30 28 41 29 42 43 44 45 46 47 1 2 2 1 1 1 7 1 2 2 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 3.732 5.5443 2.866 3.732 2.732 4.732 5.5443 10.6279 3.732 4.5981 4.5981 2.866 6.1279 3.732 2.866 7.1279 2 7.6279 7.6279 9.1279 8.6279 8.6279 10.1279 11.6279 13.6279 12.1279 12.1279 13.1279 13.1279 14.6279 3.732 2.3291 2.31 1.4631 1.69 7.3179 7.3179 8.9379 8.9379 10.4379 11.8179 11.8179 13.4379 13.4379 14.6279 15.2479 14.6279 1.116 -0.0792 2.616 2.116 1.116 1.116 -1.6887 -1.75 0.116 -0.384 -1.384 -0.384 -0.884 -1.884 -1.384 -0.884 0.116 -1.75 -0.0179 -0.884 -1.75 -0.0179 -0.884 -1.75 -1.75 -0.884 -2.616 -0.884 -2.616 -1.75 -2.504 -1.694 0.653 0.426 -0.4209 -2.2869 0.519 -2.2869 0.519 -0.347 -0.347 -3.153 -0.347 -3.153 -2.37 -1.75 -1.13 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 9 9 10 11 12 14 16 16 18 19 20 20 24 24 25 25 26 27 10 13 11 13 10 12 11 14 15 15 18 19 21 22 21 22 26 27 28 29 28 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 683 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30206000000000000000000000000001600000003060C000000000005801F400001C04000000000C08C15E0432C1B208100AA40334634470C3F0E0610A380898343064980820A2E0919184200C608000E8C8071080000E48000080200403009000010040080600000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;6-methyl-2-[4-(p-tolyliminomethyl)phenyl]-1,3-benzothiazole-7-sulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;6-methyl-2-[4-[(4-methylphenyl)iminomethyl]phenyl]-1,3-benzothiazole-7-sulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;6-methyl-2-[4-[(4-methylphenyl)iminomethyl]phenyl]-1,3-benzothiazole-7-sulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;6-methyl-2-[4-[(4-methylphenyl)iminomethyl]phenyl]-1,3-benzothiazole-7-sulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;6-methyl-2-[4-[(4-methylphenyl)iminomethyl]phenyl]-1,3-benzothiazole-7-sulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;6-methyl-2-[4-(p-tolyliminomethyl)phenyl]-1,3-benzothiazole-7-sulfonate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H18N2O3S2.Na/c1-14-3-10-18(11-4-14)23-13-16-6-8-17(9-7-16)22-24-19-12-5-15(2)21(20(19)28-22)29(25,26)27;/h3-13H,1-2H3,(H,25,26,27);/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TZXWMUQDRDIZTM-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.05782904 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H17N2NaO3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)N=CC2=CC=C(C=C2)C3=NC4=C(S3)C(=C(C=C4)C)S(=O)(=O)[O-].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)N=CC2=CC=C(C=C2)C3=NC4=C(S3)C(=C(C=C4)C)S(=O)(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 119 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.05782904 30 0 0 0 0 0 0 0 2 -1