976322 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 16 8 8 7 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 2 2 3 3 4 4 5 5 5 7 7 8 9 9 10 10 11 12 13 13 14 14 15 16 16 17 18 18 18 6 7 12 18 11 26 6 8 6 9 10 8 13 14 11 19 15 20 12 15 16 22 17 23 21 17 24 25 27 28 29 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 2 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 29 4.6783 9.2619 8.2619 4.6783 6.2619 5.2619 3.732 3.732 6.7619 6.7619 7.7619 8.2619 2.866 2.866 7.7619 2 2 9.7619 6.4519 6.4519 8.0719 2.866 2.866 1.4631 1.4631 7.9519 9.2249 10.0719 10.2988 0.1702 -0.6345 1.0976 -1.4392 -0.6345 -0.6345 -0.1345 -1.1345 0.2315 -1.5005 0.2315 -0.6345 0.3655 -1.6345 -1.5005 -0.1345 -1.1345 -1.5005 0.7685 -2.0375 -2.0375 0.9855 -2.2545 0.1755 -1.4445 1.6345 -1.8105 -2.0375 -1.1905 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 7 7 8 9 10 11 12 13 14 16 6 7 6 8 9 10 8 13 14 11 15 12 15 16 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 289 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371C072300040000000000000000000000000016000000030600000000000005801F400001E04000800000C0C81DE0232C7B2081608A4032462440083F8A0612A3848983C36EC980D26A2E6B19B84702B64C011EBF807B0D0120E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(1,3-benzothiazol-2-yl)-2-methoxy-phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(1,3-benzothiazol-2-yl)-2-methoxyphenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(1,3-benzothiazol-2-yl)-2-methoxyphenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(1,3-benzothiazol-2-yl)-2-methoxyphenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(1,3-benzothiazol-2-yl)-2-methoxy-phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(1,3-benzothiazol-2-yl)-2-methoxy-phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H11NO2S/c1-17-12-7-6-9(8-11(12)16)14-15-10-4-2-3-5-13(10)18-14/h2-8,16H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BWCLPNGLALERQB-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 257.05104977 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H11NO2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 257.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)C2=NC3=CC=CC=C3S2)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)C2=NC3=CC=CC=C3S2)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 70.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 257.05104977 18 0 0 0 0 0 0 0 1 -1