45906786 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 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 1 1 1 2 3 4 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 18 18 20 20 21 22 23 23 24 9 12 17 22 19 37 19 9 13 8 9 11 10 25 26 19 27 28 14 29 13 15 16 17 18 20 30 21 31 23 22 32 21 33 34 24 24 35 36 1 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 2 1 2 1 1 1 2 1 1 7 8 9 11 14 29 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 4.6783 7.7619 9.7619 6.2619 7.7619 4.6783 6.2619 6.7619 5.2619 6.2619 6.7619 3.732 3.732 7.7619 2.866 2.866 8.2619 8.2619 6.7619 2 2 9.2619 9.2619 9.7619 7.2368 7.2368 5.7869 5.7869 6.4519 2.866 2.866 7.9519 1.4631 1.4631 9.5719 10.3819 6.5719 0.1033 -3.2996 0.1645 2.7626 1.8966 -1.5062 -0.7015 0.1645 -0.7015 1.0306 -1.5675 -0.2015 -1.2015 -1.5675 0.2985 -1.7015 -2.4335 -0.7015 1.8966 -0.2015 -1.2015 -0.7015 -2.4335 -1.5675 -0.234 0.5631 1.4291 0.632 -2.1044 0.9185 -2.3215 -0.1645 0.1085 -1.5115 -2.9705 -1.5675 3.2996 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 20 22 23 9 12 9 13 13 15 16 17 18 20 21 23 22 21 24 24 0 Compound Canonicalized 5 2010.05.05 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 488 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 1 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 00000371C07A318040000000000000000000000000016000000030600000000000005801F400001F04000800000C0881DE0830C9B2081208AC0324F24C0083F0A0610A3848983D3064980820B2E09191846008648000E8C8079891020E00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-(2,5-difluorophenyl)pent-4-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-(2,5-difluorophenyl)-4-pentenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-4-(1,3-benzothiazol-2-yl)-5-(2,5-difluorophenyl)pent-4-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-(2,5-difluorophenyl)pent-4-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-[2,5-bis(fluoranyl)phenyl]pent-4-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-(2,5-difluorophenyl)pent-4-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H13F2NO2S/c19-13-6-7-14(20)12(10-13)9-11(5-8-17(22)23)18-21-15-3-1-2-4-16(15)24-18/h1-4,6-7,9-10H,5,8H2,(H,22,23)/b11-9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FNOWFDGNDJJWES-PKNBQFBNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.06350616 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H13F2NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)N=C(S2)C(=CC3=C(C=CC(=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=C(C=CC(=C3)F)F)/CCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.06350616 24 0 0 0 1 1 0 0 1 -1