16511726 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 47 48 49 50 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 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 5 5 6 6 6 7 8 8 9 10 10 10 12 12 12 13 14 14 15 15 16 16 17 17 18 19 20 21 21 21 22 23 23 24 24 25 26 26 27 27 28 28 29 30 30 30 8 11 23 24 25 30 22 9 11 15 22 39 31 9 13 14 11 16 17 13 18 21 32 18 33 19 20 19 34 20 35 36 37 38 40 41 42 23 43 44 25 26 27 29 45 28 46 29 31 47 48 49 50 1 1 1 1 1 1 2 1 2 1 1 1 3 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 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 40 41 42 43 44 45 46 47 48 49 50 5.5443 12.1279 13.1279 10.1279 5.5443 10.1279 17.1279 4.5981 4.5981 7.1279 6.1279 2.866 3.732 3.732 9.1279 7.6279 7.6279 2.866 8.6279 8.6279 2 10.6279 11.6279 13.1279 13.6279 13.6279 14.6279 15.1279 14.6279 13.6279 16.1279 3.732 3.732 7.3179 7.3179 2.3291 8.9379 8.9379 10.4379 2.31 1.4631 1.69 12.2105 11.5202 13.3179 14.9379 14.9379 13.091 13.9379 14.1648 2.4698 -0.067 -1.799 -0.067 0.8603 1.6651 -0.067 2.1651 1.1651 1.6651 1.6651 2.1651 2.6651 0.6651 1.6651 0.799 2.5311 1.1651 0.799 2.5311 2.6651 0.799 0.799 -0.067 -0.933 0.799 -0.933 -0.067 0.799 -2.6651 -0.067 3.2851 0.0451 0.2621 3.068 0.8551 0.2621 3.068 2.202 3.202 2.9751 2.1281 1.0111 1.4096 1.336 -1.47 1.336 -2.9751 -3.202 -2.3551 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 8 8 9 10 10 12 12 14 15 15 16 17 24 24 25 26 27 28 8 11 9 11 9 13 14 16 17 13 18 18 19 20 19 20 25 26 27 29 28 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 660 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004000000000000000000000000001600000003060C000000000005801F400001E04100000000C0CA1DE0232C7B2C81408BC0725725402A3F8A0612A3848983C76EC980FA6A2E4B19F87382AE4D411FAE80F90C0100E28000180000041005000030000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-cyano-2-methoxy-phenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-cyano-2-methoxyphenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-cyano-2-methoxyphenoxy)-<I>N</I>-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-cyano-2-methoxyphenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-cyano-2-methoxy-phenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-cyano-2-methoxy-phenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H19N3O3S/c1-15-3-9-19-22(11-15)31-24(27-19)17-5-7-18(8-6-17)26-23(28)14-30-20-10-4-16(13-25)12-21(20)29-2/h3-12H,14H2,1-2H3,(H,26,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZKQDMMNRXAGEQI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 429.11471265 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H19N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 429.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)COC4=C(C=C(C=C4)C#N)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)COC4=C(C=C(C=C4)C#N)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 113 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 429.11471265 31 0 0 0 0 0 0 0 1 -1