67866031 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 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 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 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 25 26 11 14 10 18 10 11 15 6 7 27 28 9 10 29 8 30 31 11 12 32 33 34 13 35 19 20 15 16 17 21 36 22 37 25 38 39 23 40 24 41 22 42 43 26 44 26 45 46 47 48 49 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 6 5 9 10 29 3 1 8 7 11 12 13 35 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 47 48 49 4.6783 6.7619 5.2619 4.6783 6.2619 6.7619 6.7619 6.2619 7.7619 6.2619 5.2619 6.7619 7.7619 3.732 3.732 2.866 2.866 6.2619 8.2619 8.2619 2 2 9.2619 9.2619 6.7619 9.7619 5.7869 5.7869 7.0719 7.2368 7.2368 7.7619 8.3819 7.7619 6.4519 2.866 2.866 5.7869 5.7869 7.9519 7.9519 1.4631 1.4631 9.5719 9.5719 7.2988 7.0719 6.2249 10.3819 -1.3603 2.1651 1.299 -2.9698 -0.433 0.433 -1.299 -2.1651 0.433 1.299 -2.1651 -3.0311 -3.0311 -1.6651 -2.6651 -1.1651 -3.1651 3.0311 -3.8971 -2.1651 -1.6651 -2.6651 -3.8971 -2.1651 3.8971 -3.0311 -0.0345 -0.8315 0.9699 -1.6976 -0.9005 -0.187 0.433 1.053 -3.568 -0.5451 -3.7851 3.4296 2.6326 -4.434 -1.6281 -1.3551 -2.9751 -4.434 -1.6281 3.5871 4.434 4.2071 -3.0311 8 8 8 8 3 1 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 6 8 13 13 14 14 15 16 17 19 20 21 23 24 11 14 11 15 9 12 19 20 15 16 17 21 22 23 24 22 26 26 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 487 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 0 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 00000371E07A300040000000000000000000000000016000000030600000000000005801F400001E04000000000D08A1DE0232C9B2081408AC0324F24C0083F0A0610A3848983D3064980820B2E09191862008648000E8C80798C8000E00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 5-(1,3-benzothiazol-2-yl)-2-methyl-6-phenyl-hex-5-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,3-benzothiazol-2-yl)-2-methyl-6-phenyl-5-hexenoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 5-(1,3-benzothiazol-2-yl)-2-methyl-6-phenylhex-5-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 5-(1,3-benzothiazol-2-yl)-2-methyl-6-phenylhex-5-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 5-(1,3-benzothiazol-2-yl)-2-methyl-6-phenyl-hex-5-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,3-benzothiazol-2-yl)-2-methyl-6-phenyl-hex-5-enoic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H23NO2S/c1-3-25-22(24)16(2)13-14-18(15-17-9-5-4-6-10-17)21-23-19-11-7-8-12-20(19)26-21/h4-12,15-16H,3,13-14H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RBICYDHWLPKFOK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.14495015 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H23NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C(C)CCC(=CC1=CC=CC=C1)C2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C(C)CCC(=CC1=CC=CC=C1)C2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 67.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.14495015 26 1 0 1 1 0 1 0 1 -1