53623970 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 35 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 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 9 9 10 10 11 12 12 12 13 14 15 16 16 17 17 19 19 20 21 21 22 22 23 23 24 14 18 19 8 10 9 11 18 20 25 8 9 26 27 28 29 30 31 11 13 14 13 15 16 32 15 33 17 34 18 25 20 21 22 23 35 24 36 24 37 38 1 1 1 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 16 12 34 17 18 25 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 5.073 8.5335 3.4088 3.4088 6.9241 9.4509 2 2.4339 2.4339 4.1906 4.1906 5.9906 5.0846 5.0846 5.9906 6.8547 7.7227 7.7265 8.2324 7.2324 8.7358 6.7358 8.2391 7.2391 8.5868 1.5153 1.5153 1.8294 2.4339 2.4339 1.8294 5.0774 6.5264 6.8524 9.3558 6.1158 8.5512 6.9312 0.9885 0.0069 -2.1696 0.0774 0.0131 -2.5802 -1.0461 -1.947 -0.1451 -1.5461 -0.5461 -1.5669 -2.0807 -0.0114 -0.5253 -2.0702 -1.5736 -0.5736 0.9543 0.9582 1.8184 1.8261 2.6864 2.6902 -2.0769 -0.6595 -1.4326 -2.085 -2.567 0.4749 -0.0071 -2.7007 -0.2132 -2.6902 1.816 1.8285 3.2221 3.2283 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 10 10 11 12 12 14 19 19 20 21 22 23 18 19 18 20 11 13 14 13 15 15 20 21 22 23 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 563 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 00000371C07B300040100000000000000000000000016000000030600000048000005801F400001E0440000001AC0CA1DE0230C7B2081408B40724624400A3F8A0612A3C48983C36ECB80DA6A2E4B19B86382AE5C011EAEA1790C0100E20000110800045004000022100008A00000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-(1,3-benzothiazol-2-yl)-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-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-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-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-(6-bromo-3,4-dihydro-2<I>H</I>-1,5-benzodioxepin-8-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-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-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-(6-bromanyl-3,4-dihydro-2H-1,5-benzodioxepin-8-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-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acrylonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H13BrN2O2S/c20-14-9-12(10-16-18(14)24-7-3-6-23-16)8-13(11-21)19-22-15-4-1-2-5-17(15)25-19/h1-2,4-5,8-10H,3,6-7H2/b13-8- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PUAFUNGIQOFQFB-JYRVWZFOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.98811 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H13BrN2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COC2=C(C(=CC(=C2)C=C(C#N)C3=NC4=CC=CC=C4S3)Br)OC1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COC2=C(C(=CC(=C2)/C=C(/C#N)\C3=NC4=CC=CC=C4S3)Br)OC1 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 2021.05.07 411.98811 25 0 0 0 1 1 0 0 1 -1