70232980 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 16 8 8 7 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 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 15 17 18 19 19 20 20 21 21 22 11 13 7 8 16 12 13 6 7 23 24 10 25 26 27 28 14 15 16 17 18 29 30 31 12 19 20 16 17 32 18 33 34 35 21 36 22 37 22 38 39 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 2 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 4.6783 8.2619 6.7619 4.6783 9.7619 10.7619 9.2619 7.7619 6.7619 11.2619 3.732 3.732 5.2619 6.7619 8.2619 6.2619 6.2619 7.7619 2.866 2.866 2 2 9.1793 9.8695 11.3445 10.6542 9.8445 9.1542 10.7249 11.5719 11.7988 6.4519 8.8819 5.6419 8.0719 2.866 2.866 1.4631 1.4631 2.9028 -1.366 2.9641 1.2933 -2.232 -2.232 -1.366 -0.5 1.232 -3.0981 2.5981 1.5981 2.0981 -0.5 0.366 2.0981 0.366 1.232 3.0981 1.0981 2.5981 1.5981 -2.4441 -2.8426 -2.02 -1.6215 -1.154 -0.7554 -3.4081 -3.635 -2.7881 -1.0369 0.366 0.366 1.769 3.7181 0.4781 2.9081 1.2881 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 8 8 9 9 11 11 12 14 15 19 20 21 11 13 12 13 14 15 17 18 12 19 20 17 18 21 22 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 368 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A300040000000000000000000000000016000000030600000000000005801F400001E04000000000C0CA1DE0232C7B2081408AC03A472440083F8A0672A3848983DB66CD80C26B2E4B5BB863928E4C011E8E98798CC80CE20000000000001004000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-benzothiazol-2-yl-(4-butoxyphenyl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-benzothiazol-2-yl-(4-butoxyphenyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-benzothiazol-2-yl-(4-butoxyphenyl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-benzothiazol-2-yl-(4-butoxyphenyl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-benzothiazol-2-yl-(4-butoxyphenyl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-benzothiazol-2-yl-(4-butoxyphenyl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H17NO2S/c1-2-3-12-21-14-10-8-13(9-11-14)17(20)18-19-15-6-4-5-7-16(15)22-18/h4-11H,2-3,12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NUJQUTCXMZWURP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.09799996 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H17NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCOC1=CC=C(C=C1)C(=O)C2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCOC1=CC=C(C=C1)C(=O)C2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 67.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.09799996 22 0 0 0 0 0 0 0 1 -1