51149628 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 16 16 8 8 8 7 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 2 2 3 3 4 4 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 19 19 20 20 21 21 22 23 23 23 7 9 10 13 16 18 17 23 18 8 9 8 11 12 10 24 25 14 26 15 27 18 28 29 15 30 31 17 19 20 21 32 22 33 22 34 35 36 37 38 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 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 4.6783 6.7619 9.2619 8.2619 7.7619 4.6783 3.732 3.732 5.2619 6.2619 2.866 2.866 7.7619 2 2 9.7619 9.2619 8.2619 10.7619 9.7619 11.2619 10.7619 7.7619 6.8445 6.1542 2.866 2.866 8.3445 7.6542 1.4631 1.4631 11.0719 9.4519 11.8819 11.0719 7.2249 7.4519 8.2988 2.4698 0.799 -0.067 -1.799 -0.933 0.8603 2.1651 1.1651 1.6651 1.6651 2.6651 0.6651 0.799 2.1651 1.1651 -0.933 -1.799 -0.067 -0.933 -2.6651 -1.799 -2.6651 -2.6651 1.8771 2.2756 3.2851 0.0451 1.0111 1.4096 2.4751 0.8551 -0.3961 -3.202 -1.799 -3.202 -2.3551 -3.202 -2.9751 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 7 8 11 12 14 16 16 17 19 20 21 7 9 8 9 8 11 12 14 15 15 17 19 20 21 22 22 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 396 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A300060000000000000000000000000016000000030600000000000005801F400001E0400000000080C85D602B2CFB2081408AC0124F24C0083F8A0612A3848983C36EC980D26A2E4B19B863A2AE4C011EAE8079040000000000000000041000000000000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-methoxyphenyl) 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-ylmethylthio)acetic acid (2-methoxyphenyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-methoxyphenyl) 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-methoxyphenyl) 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-methoxyphenyl) 2-(1,3-benzothiazol-2-ylmethylsulfanyl)ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-ylmethylthio)acetic acid (2-methoxyphenyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H15NO3S2/c1-20-13-7-3-4-8-14(13)21-17(19)11-22-10-16-18-12-6-2-5-9-15(12)23-16/h2-9H,10-11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JYCRFKNDZBEMSH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.04933569 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H15NO3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1OC(=O)CSCC2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1OC(=O)CSCC2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 102 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.04933569 23 0 0 0 0 0 0 0 1 -1