52356350 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 16 8 8 7 7 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 2 2 3 3 4 4 5 6 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 18 18 19 20 20 21 21 22 22 23 17 18 7 8 9 10 17 19 24 7 9 25 26 27 28 10 11 29 30 12 13 14 15 31 15 32 16 33 34 17 24 19 20 21 22 35 23 36 23 37 38 1 1 1 1 1 1 2 1 3 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 14 11 33 16 17 24 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 7.708 3.4088 3.4088 6.9194 5.9101 2 2.4339 4.1906 2.4339 4.1906 5.0846 5.0846 5.9906 5.073 5.9906 5.9332 6.805 8.3836 7.8936 9.3835 8.4036 9.8935 9.4035 5.9216 1.5153 1.5153 2.4339 1.8294 1.8294 2.4339 5.0774 6.5264 4.5325 6.5264 9.6873 8.0998 10.5134 9.7197 0.7597 -0.587 -2.834 -0.6433 2.834 -1.7105 -0.8095 -1.2105 -2.6114 -2.2105 -0.6758 -2.7451 -1.1897 0.3241 -2.2313 0.8341 0.3441 0.0305 -0.8413 0.042 -1.7015 -0.8181 -1.6899 1.834 -1.3239 -2.097 -0.1895 -0.6715 -2.7494 -3.2314 -3.3651 -0.8776 0.6279 -2.5434 0.5825 -2.2419 -0.811 -2.2232 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 8 8 10 11 12 13 18 18 19 20 21 22 17 18 17 19 10 11 12 13 15 15 19 20 21 22 23 23 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 529 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B300040000000000000000000000000016000000030600000048000005801F400001E04000000000C0CA1DE0230C7B2081408B40724624400A3F8A0612A3848983C36EC980DA6A2E4B19B86382AE5C011EAE80790C0300E00000100000841000000020000108200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-propenenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>Z</I>)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydro-2<I>H</I>-1,5-benzodioxepin-6-yl)prop-2-enenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acrylonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H14N2O2S/c20-12-14(19-21-15-6-1-2-8-17(15)24-19)11-13-5-3-7-16-18(13)23-10-4-9-22-16/h1-3,5-8,11H,4,9-10H2/b14-11- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SMFZWHFOLCWLHF-KAMYIIQDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.07759887 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H14N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COC2=CC=CC(=C2OC1)C=C(C#N)C3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COC2=CC=CC(=C2OC1)/C=C(/C#N)\C3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.07759887 24 0 0 0 1 1 0 0 1 -1