52446296 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 16 9 9 8 8 7 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 4 -1 1 1 2 3 4 5 6 6 7 7 7 8 8 8 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 22 23 23 9 12 22 24 21 21 9 13 8 9 11 10 25 26 21 27 28 14 29 13 15 16 17 18 19 30 20 31 22 32 23 33 20 34 35 24 24 36 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 7 8 9 11 29 14 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 4.6783 3.7619 4.7619 9.2619 7.7619 4.6783 6.2619 6.7619 5.2619 7.7619 6.7619 3.732 3.732 6.2619 2.866 2.866 5.2619 6.7619 2 2 8.2619 4.7619 6.2619 5.2619 6.8695 6.1793 7.6542 8.3445 7.3819 2.866 2.866 4.9519 7.3819 1.4631 1.4631 6.5719 1.6708 -1.732 -3.4641 2.5981 3.4641 0.0613 0.866 1.732 0.866 1.732 0 1.366 0.366 -0.866 1.866 -0.134 -0.866 -1.732 1.366 0.366 2.5981 -1.732 -2.5981 -2.5981 2.3426 1.9441 1.1215 1.52 0 2.486 -0.754 -0.3291 -1.732 1.676 0.056 -3.135 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 12 12 13 14 14 15 16 17 18 19 22 23 9 12 9 13 13 15 16 17 18 19 20 22 23 20 24 24 -1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 482 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A318040000000000000000000000000016000000030600000000000005801F400001F04000000000C0881DE0830C9B2081008AC0324F24C0083F0A0610A3848983D3064980820B2E09191842008648000E8C8079891020E00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-4-(1,3-benzothiazol-2-yl)-5-(3,4-difluorophenyl)pent-4-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-4-(1,3-benzothiazol-2-yl)-5-(3,4-difluorophenyl)-4-pentenoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>Z</I>)-4-(1,3-benzothiazol-2-yl)-5-(3,4-difluorophenyl)pent-4-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-4-(1,3-benzothiazol-2-yl)-5-(3,4-difluorophenyl)pent-4-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-4-(1,3-benzothiazol-2-yl)-5-[3,4-bis(fluoranyl)phenyl]pent-4-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-4-(1,3-benzothiazol-2-yl)-5-(3,4-difluorophenyl)pent-4-enoate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H13F2NO2S/c19-13-7-5-11(10-14(13)20)9-12(6-8-17(22)23)18-21-15-3-1-2-4-16(15)24-18/h1-5,7,9-10H,6,8H2,(H,22,23)/p-1/b12-9- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MJCDRFVRZDIQMK-XFXZXTDPSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.05568112 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H12F2NO2S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)N=C(S2)C(=CC3=CC(=C(C=C3)F)F)CCC(=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)N=C(S2)/C(=C\C3=CC(=C(C=C3)F)F)/CCC(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.05568112 24 0 0 0 1 1 0 0 1 -1