39885438 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 16 8 8 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 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 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 15 17 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 29 30 31 33 33 34 16 22 32 56 32 6 8 9 16 23 11 12 13 14 15 18 20 19 21 13 16 17 14 35 15 36 37 38 39 32 40 41 24 42 25 43 26 44 27 45 23 28 29 30 46 31 47 30 48 31 49 33 50 34 51 52 53 34 54 55 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 10 16 17 13 7 37 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 4.9164 8.5 8.5 5 4.9164 5.5 6.5 5.5 4 6.5 5 6.5 7 5.5 7 5.5 7 6.5 3.5 5 3.5 3.9702 3.9702 7 2.5 5.5 2.5 3.1042 3.1042 6.5 2 8 2.2381 2.2381 4.38 6.81 7.62 5.19 7.62 7.1077 6.4174 6.81 3.81 4.38 3.81 7.62 2.19 5.19 2.19 3.1042 3.1042 6.81 1.38 1.7012 1.7012 9.12 3.4028 4.3301 2.5981 -1.732 1.7933 -0.866 0.866 -2.5981 -1.732 2.5981 0 -0.866 1.732 0.866 0 2.5981 3.4641 -2.5981 -0.866 -3.4641 -2.5981 3.0981 2.0981 -3.4641 -0.866 -4.3301 -2.5981 3.5981 1.5981 -4.3301 -1.732 3.4641 3.0981 2.0981 -0 -1.403 1.732 1.403 0 4.0747 3.6762 -2.0611 -0.3291 -3.4641 -3.135 -3.4641 -0.3291 -4.8671 -3.135 4.2181 0.9781 -4.8671 -1.732 3.4081 1.7881 4.3301 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 7 7 8 8 9 9 11 12 18 19 20 21 22 22 23 24 25 26 27 28 29 33 16 22 16 23 11 12 14 15 18 20 19 21 14 15 24 25 26 27 23 28 29 30 31 30 31 33 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 674 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004000000000000000000000000001600000003060C180000000005801F400001E04000800000C0881DE0030C9B3081208AC0324F24C0083F0A0610A3848983D3064980820F2E0919184600864C000E8C8073480000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-3-(1,3-benzothiazol-2-yl)-4-[4-(N-phenylanilino)phenyl]but-3-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-3-(1,3-benzothiazol-2-yl)-4-[4-(N-phenylanilino)phenyl]-3-butenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>Z</I>)-3-(1,3-benzothiazol-2-yl)-4-[4-(<I>N</I>-phenylanilino)phenyl]but-3-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-3-(1,3-benzothiazol-2-yl)-4-[4-(N-phenylanilino)phenyl]but-3-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-3-(1,3-benzothiazol-2-yl)-4-[4-(diphenylamino)phenyl]but-3-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-3-(1,3-benzothiazol-2-yl)-4-[4-(N-phenylanilino)phenyl]but-3-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H22N2O2S/c32-28(33)20-22(29-30-26-13-7-8-14-27(26)34-29)19-21-15-17-25(18-16-21)31(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-19H,20H2,(H,32,33)/b22-19- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NRXMXNNLQZBLEV-QOCHGBHMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 462.14019912 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H22N2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 462.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)C=C(CC(=O)O)C4=NC5=CC=CC=C5S4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)/C=C(/CC(=O)O)\C4=NC5=CC=CC=C5S4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 81.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 462.14019912 34 0 0 0 1 1 0 0 1 -1