60128562 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 15 16 17 17 18 18 18 19 19 21 21 22 23 24 24 25 26 26 27 27 28 28 28 29 29 30 20 24 15 23 6 7 14 20 25 31 9 10 18 32 33 12 13 17 12 34 13 35 16 19 21 36 37 38 39 40 16 22 41 22 42 43 44 45 20 31 23 46 47 28 25 26 27 29 48 30 49 50 51 52 30 53 54 1 1 1 1 1 1 1 2 1 3 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 11 16 21 19 31 20 2 1 17 8 42 22 15 47 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 4.6783 7.7619 13.7619 4.6783 7.2619 12.7619 14.2619 10.7619 12.2619 12.2619 6.7619 11.2619 11.2619 14.2619 8.2619 7.7619 9.7619 15.2619 6.2619 5.2619 6.2619 9.2619 6.7619 3.732 3.732 2.866 2.866 6.2619 2 2 6.7619 13.6793 14.3695 12.5719 12.5719 10.9519 10.9519 14.7988 14.5719 13.7249 8.0719 9.4519 15.2619 15.8819 15.2619 5.6419 9.5719 2.866 2.866 5.7249 5.9519 6.7988 1.4631 1.4631 1.6708 -1.732 -1.732 0.0613 2.5981 -1.732 -2.5981 -1.732 -0.866 -2.5981 0 -0.866 -2.5981 -0.866 -0.866 0 -1.732 -2.5981 0.866 0.866 -0.866 -0.866 -1.732 1.366 0.366 1.866 -0.134 -2.5981 1.366 0.366 1.732 -2.8101 -3.2087 -0.3291 -3.135 -0.3291 -3.135 -1.176 -0.3291 -0.556 0.5369 -2.269 -3.2181 -2.5981 -1.9781 -0.866 -0.3291 2.486 -0.754 -2.2881 -3.135 -2.9081 1.676 0.056 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 1 1 4 4 6 6 8 8 9 10 17 24 24 25 26 27 29 20 24 20 25 9 10 12 13 12 13 22 25 26 27 29 30 30 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 825 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B200040000000000000000000000000016000000030608000000000005801F400001E04000000000C0CC1DE0432C1B3081408B40724624400A3F8A0612A3848983C38649808A4A2E0B191863008608000E8E8071080000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-2-(1,3-benzothiazol-2-yl)-2-[2-[2-[4-[ethyl(methyl)amino]phenyl]vinyl]-6-methyl-pyran-4-ylidene]acetonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-2-(1,3-benzothiazol-2-yl)-2-[2-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-6-methyl-4-pyranylidene]acetonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>E</I>)-2-(1,3-benzothiazol-2-yl)-2-[2-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-6-methylpyran-4-ylidene]acetonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-2-(1,3-benzothiazol-2-yl)-2-[2-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-6-methylpyran-4-ylidene]acetonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-2-(1,3-benzothiazol-2-yl)-2-[2-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-6-methyl-pyran-4-ylidene]ethanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-2-(1,3-benzothiazol-2-yl)-2-[2-[2-[4-[ethyl(methyl)amino]phenyl]vinyl]-6-methyl-pyran-4-ylidene]acetonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H23N3OS/c1-4-29(3)21-12-9-19(10-13-21)11-14-22-16-20(15-18(2)30-22)23(17-27)26-28-24-7-5-6-8-25(24)31-26/h5-16H,4H2,1-3H3/b14-11?,23-20+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HZDVKYAQCMXOHG-UKEIRTNJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.15618354 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H23N3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(C)C1=CC=C(C=C1)C=CC2=CC(=C(C#N)C3=NC4=CC=CC=C4S3)C=C(O2)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(C)C1=CC=C(C=C1)C=CC2=C/C(=C(\C#N)/C3=NC4=CC=CC=C4S3)/C=C(O2)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 77.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.15618354 31 0 0 0 2 1 1 0 1 -1