7239719 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 16 8 8 8 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 1 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 8 9 9 10 11 12 12 13 13 14 14 15 16 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 9 11 14 17 7 22 17 10 11 7 12 13 28 29 15 16 17 10 18 19 14 15 30 16 31 32 33 34 35 20 36 21 37 21 38 39 23 24 25 40 26 41 27 42 27 43 44 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 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 4.6783 6.7619 10.7619 8.2619 4.6783 9.2619 9.7619 8.2619 3.732 3.732 5.2619 9.7619 8.2619 6.2619 9.2619 7.7619 7.7619 2.866 2.866 2 2 11.2619 12.2619 10.7619 12.7619 11.2619 12.2619 9.1793 9.8695 10.3819 7.9519 6.8445 6.1542 9.5719 7.1419 2.866 2.866 1.4631 1.4631 12.5719 10.1419 13.3819 10.9519 12.5719 3.7688 2.0981 -1.366 2.9641 2.1594 -0.5 -1.366 1.232 3.4641 2.4641 2.9641 0.366 -0.5 2.9641 1.232 0.366 2.0981 3.9641 1.9641 3.4641 2.4641 -2.232 -2.232 -3.0981 -3.0981 -3.9641 -3.9641 -1.5781 -1.9766 0.366 -1.0369 3.1761 3.5747 1.769 0.366 4.5841 1.3441 3.7741 2.1541 -1.6951 -3.0981 -3.0981 -4.501 -4.501 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 8 8 9 9 10 12 13 18 19 20 22 22 23 24 25 26 9 11 10 11 12 13 15 16 10 18 19 15 16 20 21 21 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 474 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A30004000000000000000000000000001600000003060C000000000005801F400001E04000000000C0CA1DE0230CFB2081408AC0324F24C0483F8A0652A3848983D366CD80E26B2E4B59B873928E4C011F8E98798C8308E40000000000001008000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-benzothiazol-2-ylmethyl 4-(phenoxymethyl)benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(phenoxymethyl)benzoic acid 1,3-benzothiazol-2-ylmethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-benzothiazol-2-ylmethyl 4-(phenoxymethyl)benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-benzothiazol-2-ylmethyl 4-(phenoxymethyl)benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-benzothiazol-2-ylmethyl 4-(phenoxymethyl)benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(phenoxymethyl)benzoic acid 1,3-benzothiazol-2-ylmethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H17NO3S/c24-22(26-15-21-23-19-8-4-5-9-20(19)27-21)17-12-10-16(11-13-17)14-25-18-6-2-1-3-7-18/h1-13H,14-15H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UAFWZGSQQHXACD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 375.09291458 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H17NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 375.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)OCC2=CC=C(C=C2)C(=O)OCC3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)OCC2=CC=C(C=C2)C(=O)OCC3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 375.09291458 27 0 0 0 0 0 0 0 1 -1