53883969 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 16 16 8 8 8 8 7 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 2 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 11 13 13 14 15 15 16 16 17 17 17 18 19 20 20 21 21 22 22 23 25 25 25 26 26 26 10 12 12 13 9 11 8 32 24 25 24 12 14 9 10 27 28 29 30 31 15 16 14 20 21 18 33 19 34 18 19 24 35 36 22 37 23 38 23 39 40 26 41 42 43 44 45 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 8 4 9 10 27 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 6.2619 4.6783 9.2619 8.2619 12.2619 10.7619 4.6783 7.7619 8.2619 6.7619 9.7619 5.2619 3.732 3.732 9.2619 10.7619 10.7619 9.7619 11.2619 2.866 2.866 2 2 11.2619 12.7619 13.7619 7.4519 7.6793 8.3695 6.1793 6.8695 8.8819 8.6419 11.0719 9.4519 11.8819 2.866 2.866 1.4631 1.4631 12.1793 12.8695 13.7619 14.3819 13.7619 2.5311 3.3358 0.799 2.5311 -2.6651 -3.5311 1.7264 1.6651 0.799 1.6651 -0.067 2.5311 3.0311 2.0311 -0.933 -0.067 -1.799 -1.799 -0.933 3.5311 1.5311 3.0311 2.0311 -2.6651 -3.5311 -3.5311 2.202 0.587 0.1885 1.453 1.0545 2.5311 -0.933 0.4699 -2.336 -0.933 4.1511 0.9111 3.3411 1.7211 -3.7431 -4.1417 -4.1511 -3.5311 -2.9111 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 8 11 11 13 13 14 15 16 17 17 20 21 22 12 13 12 14 4 15 16 14 20 21 18 19 18 19 22 23 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 445 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A380060000000000000000000000000016000000030600000000000005801F400001E04000800000C1CA5DE02B2CFB2081608AC0324F24C0083F9A0652A3848983D366CD80D36B2E4B59B863928E4C0114BE98798EC2CCE20000000000001004000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxy-propoxy]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(1,3-benzothiazol-2-ylthio)-2-hydroxypropoxy]benzoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropoxy]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropoxy]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-oxidanyl-propoxy]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(1,3-benzothiazol-2-ylthio)-2-hydroxy-propoxy]benzoic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H19NO4S2/c1-2-23-18(22)13-7-9-15(10-8-13)24-11-14(21)12-25-19-20-16-5-3-4-6-17(16)26-19/h3-10,14,21H,2,11-12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HLURLNXUBRAODI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.07555043 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H19NO4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=CC=C(C=C1)OCC(CSC2=NC3=CC=CC=C3S2)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=CC=C(C=C1)OCC(CSC2=NC3=CC=CC=C3S2)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 122 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.07555043 26 1 0 1 0 0 0 0 1 -1