24524882 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 8 10 10 11 11 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 20 21 23 23 24 25 25 26 26 27 27 28 29 29 29 30 30 30 9 11 19 20 21 29 22 9 12 10 22 36 31 9 13 14 15 16 12 17 18 15 32 16 33 34 35 23 37 24 38 21 25 22 39 40 26 24 41 42 28 43 27 44 28 31 45 30 46 47 48 49 50 1 1 1 1 1 1 2 2 1 1 1 1 3 1 2 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 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 4.6783 11.2619 12.2619 9.2619 4.6783 9.2619 16.2619 6.2619 5.2619 8.2619 3.732 3.732 6.7619 6.7619 7.7619 7.7619 2.866 2.866 12.2619 10.7619 12.7619 9.7619 2 2 12.7619 13.7619 14.2619 13.7619 12.7619 12.2619 15.2619 6.4519 6.4519 8.0719 8.0719 9.5719 2.866 2.866 11.3445 10.6542 1.4631 1.4631 12.4519 14.0719 14.0719 13.2368 13.2368 11.7249 11.9519 12.7988 2.9028 0.366 -1.366 0.366 1.2933 2.0981 0.366 2.0981 2.0981 2.0981 2.5981 1.5981 1.232 2.9641 1.232 2.9641 3.0981 1.0981 0.366 1.232 -0.5 1.232 2.5981 1.5981 1.232 -0.5 0.366 1.232 -2.232 -3.0981 0.366 0.6951 3.501 0.6951 3.501 2.635 3.7181 0.4781 1.4441 1.8426 2.9081 1.2881 1.769 -1.0369 1.769 -2.6306 -1.8335 -2.7881 -3.635 -3.4081 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 10 10 11 11 12 13 14 17 18 19 19 21 23 25 26 27 9 11 9 12 13 14 15 16 12 17 18 15 16 23 24 21 25 26 24 28 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 645 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004000000000000000000000000001600000003060C000000000005801F400001E04100000000C0CA1DE0232C7B2C81408BC0725725402A3F8A0612A3848983C76EC980FA6A2E4B19F87382AE4D411FAE80F90C0100E28000100000041005000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-cyano-2-ethoxy-phenoxy)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-cyano-2-ethoxyphenoxy)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-cyano-2-ethoxyphenoxy)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-cyano-2-ethoxyphenoxy)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-cyano-2-ethoxy-phenoxy)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-cyano-2-ethoxy-phenoxy)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H19N3O3S/c1-2-29-21-13-16(14-25)7-12-20(21)30-15-23(28)26-18-10-8-17(9-11-18)24-27-19-5-3-4-6-22(19)31-24/h3-13H,2,15H2,1H3,(H,26,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DIDKTUBOMOOIPE-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 CCOC1=C(C=CC(=C1)C#N)OCC(=O)NC2=CC=C(C=C2)C3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=C(C=CC(=C1)C#N)OCC(=O)NC2=CC=C(C=C2)C3=NC4=CC=CC=C4S3 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