3366712 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 16 8 8 7 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 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 13 14 14 14 16 17 18 18 18 19 19 20 21 21 22 22 24 24 25 15 19 23 46 23 15 20 6 13 14 26 11 12 8 10 15 18 27 28 10 16 17 29 16 30 17 31 32 33 34 35 36 37 38 39 23 40 41 20 21 22 24 42 25 43 25 44 45 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 7 8 15 10 9 29 3 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 4.6783 6.2619 7.7619 4.6783 10.7619 9.7619 6.2619 6.7619 7.7619 6.7619 9.2619 9.2619 11.2619 11.2619 5.2619 8.2619 8.2619 6.2619 3.732 3.732 2.866 2.866 6.7619 2 2 10.4519 7.2368 7.2368 6.4519 9.5719 9.5719 10.7249 11.5719 11.7988 11.7988 11.5719 10.7249 7.9519 7.9519 5.7869 5.7869 2.866 2.866 1.4631 1.4631 6.5719 -0.3298 2.3296 1.4636 -1.9392 -2.0005 -2.0005 -1.1345 -0.2685 -2.0005 -2.0005 -2.8665 -1.1345 -2.8665 -1.1345 -1.1345 -2.8665 -1.1345 0.5976 -0.6345 -1.6345 -0.1345 -2.1345 1.4636 -0.6345 -1.6345 -2.5375 -0.667 0.1301 -2.5375 -3.4035 -0.5976 -3.1765 -3.4035 -2.5565 -1.4445 -0.5976 -0.8245 -3.4035 -0.5976 0.9961 0.199 0.4855 -2.7545 -0.3245 -1.9445 2.8665 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 1 1 4 4 6 6 7 9 9 11 12 19 19 20 21 22 24 15 19 15 20 11 12 10 16 17 16 17 20 21 22 24 25 25 0 Compound Canonicalized 5 2021.05.07 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 4 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A300040000000000000000000000000016000000030600000000000005801F400001E04000800000D0881DE0032C9B2081208AC0324F24C0083F0A0610A3848983D3064980820B2E09191846008648000E8C8079891C20EC0000000000001008000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)-5-(4-isopropylphenyl)pent-4-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)-4-pentenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pent-4-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pent-4-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pent-4-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)-5-p-cumenyl-pent-4-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H21NO2S/c1-14(2)16-9-7-15(8-10-16)13-17(11-12-20(23)24)21-22-18-5-3-4-6-19(18)25-21/h3-10,13-14H,11-12H2,1-2H3,(H,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HEAVSJORJQNFEX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.12930009 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H21NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=CC=C(C=C1)C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=CC=C(C=C1)C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2 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 2021.05.07 351.12930009 25 0 0 0 1 0 1 0 1 -1