22108634 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 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 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 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 17 18 18 18 19 20 20 20 22 22 22 23 23 24 26 26 27 27 28 28 29 21 23 25 55 25 9 10 11 21 24 7 8 30 31 9 32 33 10 34 35 36 37 38 39 12 13 15 40 16 41 15 16 19 42 43 18 19 21 20 44 45 46 22 47 48 25 49 50 24 26 27 28 51 29 52 29 53 54 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 17 18 21 19 14 46 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 4.6783 6.7619 5.2619 10.7619 4.6783 12.7619 12.2619 12.2619 11.2619 11.2619 9.7619 9.2619 9.2619 7.7619 8.2619 8.2619 6.2619 6.7619 6.7619 6.2619 5.2619 6.7619 3.732 3.732 6.2619 2.866 2.866 2 2 13.2368 13.2368 12.1542 12.8445 12.8445 12.1542 10.6793 11.3695 11.3695 10.6793 9.5719 9.5719 7.9519 7.9519 7.2368 7.2368 6.4519 5.7869 5.7869 7.2368 7.2368 2.866 2.866 1.4631 1.4631 6.4519 -0.7628 2.7626 1.8966 -2.4335 -2.3722 -2.4335 -3.2996 -1.5675 -3.2996 -1.5675 -2.4335 -3.2996 -1.5675 -2.4335 -3.2996 -1.5675 -1.5675 -0.7015 -2.4335 0.1645 -1.5675 1.0306 -1.0675 -2.0675 1.8966 -0.5675 -2.5675 -1.0675 -2.0675 -2.8321 -2.035 -3.9101 -3.5116 -1.3554 -0.9569 -3.5116 -3.9101 -0.9569 -1.3554 -3.8365 -1.0306 -3.8365 -1.0306 -1.1 -0.303 -2.9705 0.5631 -0.234 0.632 1.4291 0.0525 -3.1875 -0.7575 -2.3775 3.2996 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 11 11 12 13 14 14 23 23 24 26 27 28 21 23 21 24 12 13 15 16 15 16 24 26 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 567 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 00000371E07B30004000000000000000000000000001600000003C608000000000005801F400001E04000800000C08C1DE0430C9B3081208AC0324F24C0083F0A0610A3848983D3864980820B2E09191846008648000E8C80798C8000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-5-(1,3-benzothiazol-2-yl)-6-[4-(1-piperidyl)phenyl]hex-5-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-5-(1,3-benzothiazol-2-yl)-6-[4-(1-piperidinyl)phenyl]-5-hexenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-5-(1,3-benzothiazol-2-yl)-6-(4-piperidin-1-ylphenyl)hex-5-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-5-(1,3-benzothiazol-2-yl)-6-(4-piperidin-1-ylphenyl)hex-5-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-5-(1,3-benzothiazol-2-yl)-6-(4-piperidin-1-ylphenyl)hex-5-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-5-(1,3-benzothiazol-2-yl)-6-(4-piperidinophenyl)hex-5-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H26N2O2S/c27-23(28)10-6-7-19(24-25-21-8-2-3-9-22(21)29-24)17-18-11-13-20(14-12-18)26-15-4-1-5-16-26/h2-3,8-9,11-14,17H,1,4-7,10,15-16H2,(H,27,28)/b19-17+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JXNAGQMUTYRMOX-HTXNQAPBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 406.17149925 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H26N2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 406.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(CC1)C2=CC=C(C=C2)C=C(CCCC(=O)O)C3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(CC1)C2=CC=C(C=C2)/C=C(\CCCC(=O)O)/C3=NC4=CC=CC=C4S3 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 2021.10.14 406.17149925 29 0 0 0 1 1 0 0 1 -1