8832053 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 17 16 8 8 8 7 7 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 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 14 14 15 16 16 17 18 19 19 19 20 20 21 21 23 24 25 25 25 26 26 26 27 27 27 23 13 17 9 19 10 27 22 12 17 22 25 40 11 14 16 10 15 11 28 13 20 21 15 29 30 18 31 18 32 22 33 34 23 35 24 36 24 39 26 37 38 41 42 43 44 45 46 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 16 8 31 18 32 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 42 43 44 45 46 2 5.5443 11.6279 10.6279 13.6279 5.5443 13.6279 8.6279 10.6279 10.1279 9.1279 4.5981 4.5981 9.1279 10.1279 7.6279 6.1279 7.1279 12.1279 3.732 3.732 13.1279 2.866 2.866 14.6279 15.1279 10.1279 8.8179 8.8179 10.4379 7.3179 7.4379 11.5453 12.2356 3.732 3.732 15.2105 14.5202 2.3291 13.3179 14.591 15.4379 15.6648 10.6648 9.8179 9.591 1.866 0.0613 -0 1.732 -0 1.6708 -1.732 0 -0 0.866 0.866 1.366 0.366 -0.866 -0.866 0 0.866 0.866 -0.866 1.866 -0.134 -0.866 1.366 0.366 -1.732 -2.5981 2.5981 1.403 -1.403 -1.403 -0.5369 1.403 -1.0781 -1.4766 2.486 -0.754 -1.52 -1.1215 0.056 -2.269 -2.9081 -3.135 -2.2881 2.9081 3.135 2.2881 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 8 8 9 9 10 12 12 13 14 20 21 23 13 17 12 17 11 14 10 15 11 13 20 21 15 23 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 522 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300044000000000000000000000000016000000030600000000000005801F400001E06100000000C0EE1DE2632C7B2C81408AC032572540283F8A0612F384898BC7EEE980F26A2E5B39F87382AE4D611FAE80790C0100E20020100020041004004020004008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)vinyl]-2-methoxy-phenoxy]-N-ethyl-acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]-N-ethylacetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(<I>E</I>)-2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]-<I>N</I>-ethylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]-N-ethylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(E)-2-(5-chloranyl-1,3-benzothiazol-2-yl)ethenyl]-2-methoxy-phenoxy]-N-ethyl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)vinyl]-2-methoxy-phenoxy]-N-ethyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H19ClN2O3S/c1-3-22-19(24)12-26-16-7-4-13(10-17(16)25-2)5-9-20-23-15-11-14(21)6-8-18(15)27-20/h4-11H,3,12H2,1-2H3,(H,22,24)/b9-5+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KNGYWXYTSKGTGM-WEVVVXLNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.0804913 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H19ClN2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)COC1=C(C=C(C=C1)C=CC2=NC3=C(S2)C=CC(=C3)Cl)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)COC1=C(C=C(C=C1)/C=C/C2=NC3=C(S2)C=CC(=C3)Cl)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.0804913 27 0 0 0 1 1 0 0 1 -1