25533942 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 17 16 8 8 8 7 7 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 2 2 3 3 4 4 5 6 6 7 7 7 8 9 9 9 10 10 11 12 13 13 14 15 15 16 16 17 18 20 20 21 21 22 22 23 24 24 24 26 26 26 19 13 17 12 24 10 26 27 14 17 27 40 41 25 11 15 16 11 12 28 19 14 20 21 19 29 18 30 18 25 22 31 23 32 23 33 34 27 35 36 37 38 39 1 1 1 1 1 1 1 2 1 2 1 1 1 3 2 1 1 1 2 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 16 9 30 18 25 17 2 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 9.7619 4.6783 10.7619 9.7619 12.7619 4.6783 12.7619 7.2619 7.7619 9.2619 8.2619 9.7619 3.732 3.732 8.2619 6.7619 5.2619 6.2619 9.2619 2.866 2.866 2 2 11.2619 6.7619 9.2619 12.2619 7.9519 7.9519 6.4519 2.866 2.866 1.4631 1.4631 10.6793 11.3695 8.7249 8.9519 9.7988 13.3819 12.4519 1.732 1.6708 -0 -1.732 -0 0.0613 -1.732 2.5981 -0 -0.866 -0.866 -0 1.366 0.366 0.866 0 0.866 0.866 0.866 1.866 -0.134 1.366 0.366 -0.866 1.732 -2.5981 -0.866 -1.403 1.403 -0.5369 2.486 -0.754 1.676 0.056 -1.0781 -1.4766 -2.2881 -3.135 -2.9081 -1.732 -2.269 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 9 9 10 10 12 13 13 14 15 20 21 22 13 17 14 17 11 15 11 12 19 14 20 21 19 22 23 23 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 623 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B300044000000000000000000000000016000000030600000000000005801F400001E06100000000C0EA1DE2232C7B2481408BC0725725402A3F8A0612F7848983C76EF980FA6A3E5B39F87382AE4D011EAE80790C0100E20000121000049004000024200009200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-chloro-6-methoxy-phenoxy]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-chloro-6-methoxyphenoxy]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(<I>E</I>)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-chloro-6-methoxyphenoxy]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-chloro-6-methoxyphenoxy]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-ethenyl]-2-chloranyl-6-methoxy-phenoxy]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-chloro-6-methoxy-phenoxy]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H14ClN3O3S/c1-25-15-8-11(7-13(20)18(15)26-10-17(22)24)6-12(9-21)19-23-14-4-2-3-5-16(14)27-19/h2-8H,10H2,1H3,(H2,22,24)/b12-6+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YTNUATKEJQRVIG-WUXMJOGZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.0444402 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H14ClN3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C(=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)Cl)OCC(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C(=CC(=C1)/C=C(\C#N)/C2=NC3=CC=CC=C3S2)Cl)OCC(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.0444402 27 0 0 0 1 1 0 0 1 -1