40939889 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 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 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 3 -1 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 15 16 17 17 17 18 18 20 20 20 21 21 21 22 22 22 23 23 24 25 25 26 26 28 28 29 19 23 18 52 27 27 7 10 11 19 24 12 14 9 15 16 12 20 18 30 31 21 32 33 34 15 17 19 16 35 36 37 22 38 39 40 41 42 43 44 45 46 47 27 48 49 24 25 26 28 50 29 51 29 53 54 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 13 17 19 15 8 36 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 4.6783 12.7619 6.2619 7.7619 10.7619 4.6783 9.7619 7.7619 8.2619 11.2619 11.2619 9.2619 6.2619 9.2619 6.7619 8.2619 6.7619 12.2619 5.2619 7.7619 12.2619 6.2619 3.732 3.732 2.866 2.866 6.7619 2 2 10.6793 11.3695 11.3695 10.6793 9.5719 9.5719 6.4519 7.9519 7.2368 7.2368 12.8445 12.1542 7.2249 7.4519 8.2988 12.2619 12.8819 12.2619 5.7869 5.7869 2.866 2.866 13.3819 1.4631 1.4631 0.3717 -3.0311 3.0311 2.1651 -1.299 -1.2377 -1.299 -1.299 -2.1651 -2.1651 -0.433 -2.1651 -0.433 -0.433 -1.299 -0.433 0.433 -2.1651 -0.433 -3.0311 -0.433 1.299 0.067 -0.933 0.567 -1.433 2.1651 0.067 -0.933 -2.3771 -2.7756 0.1776 -0.221 -2.702 0.1039 -1.836 0.1039 0.0345 0.8315 -1.953 -1.5545 -2.7211 -3.568 -3.3411 -1.053 -0.433 0.187 1.6976 0.9005 1.187 -2.053 -3.0311 0.377 -1.243 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 7 8 8 9 14 23 23 24 25 26 28 19 23 19 24 12 14 9 16 12 16 24 25 26 28 29 29 -1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 565 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04000800000C08E1DE0632C9B3081208AC0324F24C0083F0A0610A3848983D3864980A30B2E09191842008648000F8C8079891820E88000040001001001000008000200200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-[4-[ethyl(2-hydroxyethyl)amino]-2-methyl-phenyl]pent-4-enoate 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-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-4-pentenoate 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-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]pent-4-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]pent-4-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-[4-[ethyl(2-hydroxyethyl)amino]-2-methyl-phenyl]pent-4-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-[4-[ethyl(2-hydroxyethyl)amino]-2-methyl-phenyl]pent-4-enoate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H26N2O3S/c1-3-25(12-13-26)19-10-8-17(16(2)14-19)15-18(9-11-22(27)28)23-24-20-6-4-5-7-21(20)29-23/h4-8,10,14-15,26H,3,9,11-13H2,1-2H3,(H,27,28)/p-1/b18-15+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LDTYFSRFOJSQEL-OBGWFSINSA-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 2021.05.07 409.15858884 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H25N2O3S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CCO)C1=CC(=C(C=C1)C=C(CCC(=O)[O-])C2=NC3=CC=CC=C3S2)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CCO)C1=CC(=C(C=C1)/C=C(\CCC(=O)[O-])/C2=NC3=CC=CC=C3S2)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.15858884 29 0 0 0 1 1 0 0 1 -1