59913647 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 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 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 12 12 13 13 13 14 15 16 16 17 17 17 18 18 19 20 21 21 22 22 24 25 25 26 27 27 28 28 29 29 29 30 30 31 23 25 18 24 6 7 8 23 26 32 9 10 12 33 34 13 35 36 14 37 15 38 14 15 16 39 40 41 42 43 44 45 46 19 47 20 21 22 19 20 48 49 23 32 24 50 29 26 27 28 30 51 31 52 53 54 55 31 56 57 1 1 1 1 1 1 1 2 1 3 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 16 11 47 19 18 48 3 1 17 20 22 21 32 23 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 7.7619 13.7619 4.6783 7.2619 12.7619 14.2619 14.2619 12.2619 12.2619 10.7619 15.2619 15.2619 11.2619 11.2619 9.7619 6.7619 8.2619 9.2619 7.7619 6.2619 6.2619 5.2619 6.7619 3.732 3.732 2.866 2.866 6.2619 2 2 6.7619 13.6793 14.3695 14.3695 13.6793 12.5719 12.5719 15.2619 15.8819 15.2619 15.2619 15.8819 15.2619 10.9519 10.9519 9.4519 9.5719 8.0719 5.6419 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 -0.866 -0.866 -2.5981 -1.732 -2.5981 -0.866 -0.866 -2.5981 -1.732 0 -0.866 -0.866 0 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 -0.2554 -0.654 -0.3291 -3.135 -3.2181 -2.5981 -1.9781 -1.486 -0.866 -0.246 -0.3291 -3.135 -2.269 -0.3291 0.5369 -0.866 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 9 10 11 11 16 25 25 26 27 28 30 23 25 23 26 9 10 14 15 14 15 19 26 27 28 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 836 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B200040000000000000000000000000016000000030608000000000005801F400001E04000000000C0CC1DE0432C1B3081408B40724624400A3F8A0612A3848983C38649808A4A2E0B191863008608000E8E8071080000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E)-2-(1,3-benzothiazol-2-yl)-2-[2-[2-[4-(diethylamino)phenyl]vinyl]-6-methyl-pyran-4-ylidene]acetonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E)-2-(1,3-benzothiazol-2-yl)-2-[2-[2-[4-(diethylamino)phenyl]ethenyl]-6-methyl-4-pyranylidene]acetonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>E</I>)-2-(1,3-benzothiazol-2-yl)-2-[2-[2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]acetonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E)-2-(1,3-benzothiazol-2-yl)-2-[2-[2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]acetonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E)-2-(1,3-benzothiazol-2-yl)-2-[2-[2-[4-(diethylamino)phenyl]ethenyl]-6-methyl-pyran-4-ylidene]ethanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E)-2-(1,3-benzothiazol-2-yl)-2-[2-[2-[4-(diethylamino)phenyl]vinyl]-6-methyl-pyran-4-ylidene]acetonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H25N3OS/c1-4-30(5-2)22-13-10-20(11-14-22)12-15-23-17-21(16-19(3)31-23)24(18-28)27-29-25-8-6-7-9-26(25)32-27/h6-17H,4-5H2,1-3H3/b15-12?,24-21+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MCTNIPFKRVQIPO-PRDHGHFSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 439.17183360 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H25N3OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 439.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)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 2021.10.14 CCN(CC)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 2021.10.14 77.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 439.17183360 32 0 0 0 2 1 1 0 1 -1