3885599 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 16 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 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 11 11 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 14 16 5 7 6 8 15 16 6 10 11 8 22 23 24 25 10 12 13 26 12 27 28 17 29 15 18 19 17 30 20 31 21 32 21 33 34 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 13 9 29 17 16 30 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 4.1671 10.2989 10.2989 4.9718 9.405 9.405 11.205 11.205 7.673 8.539 8.539 7.673 6.8069 3.5 4 5.0749 5.9409 2.5 3.5 2 2.5 11.4141 11.8159 11.8159 11.4141 8.539 8.539 7.136 6.8069 5.9409 2.19 3.81 1.38 2.19 0.4198 -0.02 2.0493 -0.9741 0.5146 1.5146 0.4938 1.5355 0.5146 0.0146 2.0146 1.5146 0.0146 -0.3173 -1.1833 0.0146 0.5146 -0.3173 -2.0493 -1.1833 -2.0493 -0.0899 0.5999 1.4294 2.1192 -0.6054 2.6346 1.8246 -0.6054 1.1346 0.2197 -2.5862 -1.1833 -2.5862 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 1 1 4 4 5 5 6 9 9 11 13 14 14 15 18 19 20 14 16 15 16 6 10 11 10 12 12 17 15 18 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 389 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 0 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 00000371C07A300040000000000000000000000000016000000034608000000000005891F400001E04000000000C0CA1DE0230C7B2081408A4032462440083F8A0612A3848983C36EC980D26A2E4B19B86382AE4C011EAE80790C0100E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)vinyl]-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)vinyl]-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H13NO2S/c1-2-4-16-13(3-1)18-17(21-16)8-6-12-5-7-14-15(11-12)20-10-9-19-14/h1-8,11H,9-10H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WYSBOHMDQCWVFM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 295.06669983 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H13NO2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 295.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COC2=C(O1)C=CC(=C2)C=CC3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COC2=C(O1)C=CC(=C2)C=CC3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 59.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 295.06669983 21 0 0 0 1 0 1 0 1 -1