68297103 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 16 8 8 8 7 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 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 13 14 16 16 17 18 18 19 19 20 20 21 22 22 22 15 16 6 8 6 9 10 22 15 17 7 23 8 24 25 26 27 10 12 13 13 14 15 14 28 29 30 17 18 19 20 31 21 32 21 33 34 35 36 37 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 6 2 3 7 23 3 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 4.6783 9.5031 9.2619 8.2619 4.6783 9.7619 10.7278 10.469 8.2619 7.7619 6.2619 7.7619 6.7619 6.7619 5.2619 3.732 3.732 2.866 2.866 2 2 7.7619 10.1393 11.3267 10.8883 10.3085 11.0679 8.0719 6.4519 6.4519 2.866 2.866 1.4631 1.4631 8.2988 7.4519 7.2249 0.5511 -2.0856 -0.2537 1.4784 -1.0584 -1.1197 -1.3785 -2.3444 -0.2537 0.6124 -0.2537 -1.1197 0.6124 -1.1197 -0.2537 0.2463 -0.7537 0.7463 -1.2536 0.2463 -0.7537 2.3444 -0.6278 -1.539 -0.7796 -2.9433 -2.5049 -1.6566 1.1493 -1.6566 1.3664 -1.8736 0.5563 -1.0636 2.6544 2.8814 2.0344 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 9 9 10 11 11 12 16 16 17 18 19 20 15 16 15 17 3 10 12 13 13 14 14 17 18 19 20 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 383 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371C07A300040000000000000000000000048016000000030600000000000005801F400001E04000000000C0CB1DE0332CFB2081408A4032462440083F8A0612A3848983C36EC981D26A2E4B19BA6382AE5C011EEE807B0D0120E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-methoxy-4-(oxetan-2-yloxy)phenyl]-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-methoxy-4-(2-oxetanyloxy)phenyl]-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-methoxy-4-(oxetan-2-yloxy)phenyl]-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-methoxy-4-(oxetan-2-yloxy)phenyl]-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-methoxy-4-(oxetan-2-yloxy)phenyl]-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-methoxy-4-(oxetan-2-yloxy)phenyl]-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H15NO3S/c1-19-14-10-11(6-7-13(14)21-16-8-9-20-16)17-18-12-4-2-3-5-15(12)22-17/h2-7,10,16H,8-9H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SAYPBFBEFGLPJE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 313.07726451 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H15NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 313.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)C2=NC3=CC=CC=C3S2)OC4CCO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)C2=NC3=CC=CC=C3S2)OC4CCO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 68.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 313.07726451 22 1 0 1 0 0 0 0 1 -1