52097142 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 5 -1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 22 22 23 23 24 25 25 26 27 27 28 28 29 29 31 31 32 34 34 34 25 30 9 10 11 14 12 34 33 26 30 30 33 35 11 36 37 12 17 38 39 16 16 18 21 15 19 20 22 40 18 41 42 23 43 24 44 27 45 46 47 48 24 49 50 26 28 29 33 35 31 51 32 52 32 53 54 55 56 57 1 1 1 1 1 1 1 1 1 1 2 1 2 3 1 1 1 2 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 7 -1 30 33 5 27 3 1 21 13 45 27 35 33 2 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 4.6783 12.2619 14.2619 11.2619 6.2619 4.6783 6.2619 8.7619 12.7619 11.2619 13.7619 10.7619 9.2619 15.2619 15.7619 9.7619 10.7619 9.7619 15.7619 16.7619 8.2619 15.2619 16.7619 17.2619 3.732 3.732 7.7619 2.866 2.866 5.2619 2 2 6.7619 10.7619 8.2619 12.8695 12.1793 13.6542 14.3445 9.4519 11.0719 9.4519 15.4519 17.0719 7.9519 15.7988 14.9519 14.7249 17.0719 17.8819 2.866 2.866 1.4631 1.4631 10.2249 10.4519 11.2988 2.1038 -0.433 1.299 -2.1651 -0.433 0.4943 1.299 2.1651 0.433 -0.433 0.433 -1.299 -0.433 1.299 2.1651 -1.299 0.433 0.433 0.433 2.1651 -0.433 3.0311 0.433 1.299 1.799 0.799 0.433 2.299 0.299 1.299 1.799 0.799 0.433 -3.0311 1.299 1.0436 0.6451 -0.1776 0.221 -1.836 0.9699 0.9699 -0.1039 2.702 -0.9699 3.3411 3.568 2.7211 -0.1039 1.299 2.919 -0.321 2.109 0.489 -2.7211 -3.568 -3.3411 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 10 10 12 13 13 14 14 15 17 19 20 23 25 25 26 28 29 31 25 30 26 30 33 12 17 16 16 18 15 19 20 18 23 24 24 26 28 29 31 32 32 -1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 797 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000001600000003060C000000000005801F400001E04000000000C0CA1DE0233D7B2081408B40724626400A3F8A9612A3848983C36EC988DA6A2E4B19B86382AE4C0134AE82790C0300E20000100000841004000020000108200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]prop-2-enimidate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-2-propenimidate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-<I>N</I>-(1,3-benzothiazol-2-yl)-2-cyano-3-[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]prop-2-enimidate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]prop-2-enimidate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]prop-2-enimidate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]acrylimidate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H23N3O4S/c1-18-7-3-5-9-22(18)33-13-14-34-23-12-11-19(16-24(23)32-2)15-20(17-28)26(31)30-27-29-21-8-4-6-10-25(21)35-27/h3-12,15-16H,13-14H2,1-2H3,(H,29,30,31)/p-1/b20-15+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RCHTYIFFPHACMS-HMMYKYKNSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 484.13310237 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H22N3O4S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 484.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1OCCOC2=C(C=C(C=C2)C=C(C#N)C(=NC3=NC4=CC=CC=C4S3)[O-])OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1OCCOC2=C(C=C(C=C2)/C=C(\C#N)/C(=NC3=NC4=CC=CC=C4S3)[O-])OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 128 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 484.13310237 35 0 0 0 2 1 1 0 1 -1