66584030 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 5 5 6 6 6 7 7 8 9 10 10 10 12 13 14 14 15 16 16 17 17 18 19 20 20 20 21 21 21 22 22 22 7 9 12 21 18 22 11 8 9 11 13 14 8 16 17 11 12 15 20 13 23 15 24 25 18 26 19 27 19 28 29 30 31 32 33 34 35 36 37 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 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 35 36 37 6.4103 7.9939 2.866 8.4939 6.4103 8.4939 5.4641 5.4641 6.9939 9.4939 7.9939 8.4939 7.9939 9.4939 9.9939 4.5981 4.5981 3.732 3.732 9.9939 8.4939 2 7.3739 9.8039 10.6139 4.5981 4.5981 3.1951 9.457 10.3039 10.5309 7.957 8.8039 9.0309 1.69 1.4631 2.31 2.4698 -1.799 2.6651 2.5311 0.8603 0.799 2.1651 1.1651 1.6651 -0.933 1.6651 -0.933 -0.067 0.799 -0.067 2.6651 0.6651 2.1651 1.1651 -1.799 -2.6651 2.1651 -0.067 1.336 -0.067 3.2851 0.0451 0.8551 -2.109 -2.336 -1.489 -2.9751 -3.202 -2.3551 2.702 1.8551 1.6281 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 7 7 8 10 10 12 14 16 17 18 7 9 8 9 13 14 8 16 17 12 15 13 15 18 19 19 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 405 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 00000371C07A300040000000000000000000000000016000000030600000000000005801F400001E04000000000C0C81DE0232C7B2081408AC03A472440083F8A0672A3848983DB66CD80C26B2E4B5BB84312864C011E8E987BAD8F28E40400104000801008080020800100200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6-methoxy-1,3-benzothiazol-2-yl)-(3-methoxy-4-methyl-phenyl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6-methoxy-1,3-benzothiazol-2-yl)-(3-methoxy-4-methylphenyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6-methoxy-1,3-benzothiazol-2-yl)-(3-methoxy-4-methylphenyl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6-methoxy-1,3-benzothiazol-2-yl)-(3-methoxy-4-methylphenyl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6-methoxy-1,3-benzothiazol-2-yl)-(3-methoxy-4-methyl-phenyl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6-methoxy-1,3-benzothiazol-2-yl)-(3-methoxy-4-methyl-phenyl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H15NO3S/c1-10-4-5-11(8-14(10)21-3)16(19)17-18-13-7-6-12(20-2)9-15(13)22-17/h4-9H,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 REKFRQIWEMVZNN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 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 CC1=C(C=C(C=C1)C(=O)C2=NC3=C(S2)C=C(C=C3)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)C(=O)C2=NC3=C(S2)C=C(C=C3)OC)OC 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 2021.05.07 313.07726451 22 0 0 0 0 0 0 0 1 -1