60378875 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 16 16 8 8 8 7 7 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 2 2 3 3 4 4 5 6 6 7 8 8 9 10 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 19 19 21 21 22 22 23 24 24 24 8 10 11 14 17 20 18 24 20 9 10 25 9 12 13 11 26 27 15 28 16 29 20 30 31 16 32 33 18 19 21 23 34 22 35 23 25 36 37 38 39 1 1 1 1 1 1 1 1 2 1 2 3 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 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 4.6783 6.7619 9.2619 8.2619 7.7619 4.6783 11.7619 3.732 3.732 5.2619 6.2619 2.866 2.866 7.7619 2 2 9.7619 9.2619 10.7619 8.2619 9.7619 10.7619 11.2619 7.7619 11.2619 6.8445 6.1542 2.866 2.866 8.3445 7.6542 1.4631 1.4631 11.0719 9.4519 11.8819 7.2249 7.4519 8.2988 3.3358 1.6651 0.799 -0.933 -0.067 1.7264 -3.5311 3.0311 2.0311 2.5311 2.5311 3.5311 1.5311 1.6651 3.0311 2.0311 -0.067 -0.933 -0.067 0.799 -1.799 -1.799 -0.933 -1.799 -2.6651 2.7431 3.1417 4.1511 0.9111 1.8771 2.2756 3.3411 1.7211 0.4699 -2.336 -0.933 -1.489 -2.336 -2.109 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 8 8 9 12 13 15 17 17 18 19 21 22 8 10 9 10 9 12 13 15 16 16 18 19 21 23 22 23 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 510 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B300060000000000000000000000000016000000030600000000000005801F400001E04000000000C0C85DE02B2CFB2081408BC0724F24C00A3F8A0612A3848983C36EC980DA6A2E4B19B863A2AE4C011EAE80F90C0100E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-cyano-2-methoxy-phenyl) 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 (4-cyano-2-methoxyphenyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-cyano-2-methoxyphenyl) 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-cyano-2-methoxyphenyl) 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-cyano-2-methoxy-phenyl) 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 (4-cyano-2-methoxy-phenyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H14N2O3S2/c1-22-15-8-12(9-19)6-7-14(15)23-18(21)11-24-10-17-20-13-4-2-3-5-16(13)25-17/h2-8H,10-11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BIABJUFXBIAAFM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 370.04458466 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H14N2O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 370.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)C#N)OC(=O)CSCC2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)C#N)OC(=O)CSCC2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 126 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 370.04458466 25 0 0 0 0 0 0 0 1 -1