55337986 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 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 6 6 6 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 6 7 7 8 8 8 9 9 10 10 10 11 12 13 14 14 15 15 16 16 17 18 19 19 20 21 21 23 23 23 24 24 25 25 27 27 28 29 29 29 16 18 21 23 11 26 22 29 22 26 17 18 9 12 14 13 15 11 13 22 12 30 31 19 32 20 33 17 24 25 21 20 34 35 36 37 26 38 39 27 40 28 41 28 42 43 44 45 46 1 1 1 1 1 1 1 1 2 2 1 2 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 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 2.1953 3.866 4.732 4.732 3.866 5.5981 3.8047 7.3301 7.3301 5.5981 5.5981 6.4641 6.4641 8.2241 8.2241 2.5 3.5 3 9.1301 9.1301 3 4.732 3.866 2 4 4.732 2.5 3.5 3.866 6.4641 6.4641 8.2169 8.2169 9.6659 9.6659 2.3894 2.788 3.2554 3.654 1.38 4.62 2.19 3.81 3.556 3.3291 4.176 2.7027 0.6191 -1.8809 -4.8809 -3.3809 -0.3809 2.7027 -2.3809 -3.3809 -3.3809 -2.3809 -1.8809 -3.8809 -1.8463 -3.9156 3.6489 3.6489 2.1191 -2.3601 -3.4018 1.1191 -3.8809 -0.3809 4.5149 4.5149 -0.8809 5.3809 5.3809 -5.3809 -1.2609 -4.5009 -1.2263 -4.5356 -2.0481 -3.7138 1.2267 0.5365 -0.2733 -0.9635 4.5149 4.5149 5.9179 5.9179 -4.844 -5.6909 -5.9179 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 8 8 8 9 9 10 10 11 14 15 16 16 17 19 24 25 27 16 18 17 18 9 12 14 13 15 11 13 12 19 20 17 24 25 20 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 589 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 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 00000371E07A38006000000000000000000000000001600000003060C0000000000058C1F400001E04000000000C0C85DE02B2CFF2081408AC0324F24C0083F8A0652A3848983D366CD80C27B6E4B59B863B68E5E011E8E98798C8F08EE000030000180100C000060000300200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 3-[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]oxynaphthalene-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-(1,3-benzothiazol-2-ylmethylthio)-1-oxoethoxy]-2-naphthalenecarboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 3-[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]oxynaphthalene-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 3-[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]oxynaphthalene-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 3-[2-(1,3-benzothiazol-2-ylmethylsulfanyl)ethanoyloxy]naphthalene-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-(1,3-benzothiazol-2-ylmethylthio)acetyl]oxynaphthalene-2-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H17NO4S2/c1-26-22(25)16-10-14-6-2-3-7-15(14)11-18(16)27-21(24)13-28-12-20-23-17-8-4-5-9-19(17)29-20/h2-11H,12-13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KTHJKTRQYPVNCW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.05990037 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H17NO4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1=CC2=CC=CC=C2C=C1OC(=O)CSCC3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1=CC2=CC=CC=C2C=C1OC(=O)CSCC3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 119 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.05990037 29 0 0 0 0 0 0 0 1 -1