59659042 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 16 16 8 8 8 7 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 2 2 3 6 6 7 7 8 9 10 10 11 12 12 13 14 14 15 15 15 16 16 17 17 18 18 18 19 20 21 21 21 3 4 5 7 8 11 34 9 11 8 10 9 12 13 15 14 13 22 23 16 17 24 25 26 19 27 20 28 19 20 21 29 30 31 32 33 1 2 2 1 1 1 1 1 2 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 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 3.732 5.5443 3.732 2.732 4.732 5.5443 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 3.732 2.3291 2.31 1.4631 1.69 7.3179 7.3179 8.9379 8.9379 10.1279 10.7479 10.1279 3.1951 0.845 -0.3503 1.845 0.845 0.845 -1.9597 -0.155 -0.655 -1.655 -0.655 -1.155 -2.155 -1.655 -1.155 -0.155 -0.289 -2.021 -1.155 -0.289 -2.021 -1.155 -2.775 -1.965 0.3819 0.155 -0.6919 0.248 -2.558 0.248 -2.558 -1.775 -1.155 -0.535 2.155 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 7 7 8 9 10 12 14 14 16 17 18 18 8 11 9 11 8 10 9 12 13 13 16 17 19 20 19 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 468 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C072300060000000000000000000000000016000000030600000000000005801F400001C04000800000C08815E0032C1B208108AA40324624470C3F0E0610A380898343064980820A2E0919184200C608000E8C8071080000E48000080200403009000010040080600000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methyl-2-(p-tolyl)-1,3-benzothiazole-7-sulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methyl-2-(4-methylphenyl)-1,3-benzothiazole-7-sulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methyl-2-(4-methylphenyl)-1,3-benzothiazole-7-sulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methyl-2-(4-methylphenyl)-1,3-benzothiazole-7-sulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methyl-2-(4-methylphenyl)-1,3-benzothiazole-7-sulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methyl-2-(p-tolyl)-1,3-benzothiazole-7-sulfonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H13NO3S2/c1-9-3-6-11(7-4-9)15-16-12-8-5-10(2)14(13(12)20-15)21(17,18)19/h3-8H,1-2H3,(H,17,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 COWTZCZJPCWPIR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.03368562 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H13NO3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C2=NC3=C(S2)C(=C(C=C3)C)S(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C2=NC3=C(S2)C(=C(C=C3)C)S(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 104 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.03368562 21 0 0 0 0 0 0 0 1 -1