24233179 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 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 6 1 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 4 5 6 6 6 7 7 8 8 8 9 9 10 11 12 12 13 14 14 15 15 16 17 17 17 18 19 21 21 21 22 22 23 23 24 25 26 26 26 27 27 27 28 28 28 24 16 18 10 17 9 21 20 20 26 27 15 18 11 12 14 10 11 13 29 13 30 31 19 32 16 22 23 20 33 34 19 35 28 36 37 24 38 25 39 25 40 41 42 43 44 45 46 47 48 49 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 14 8 32 19 35 18 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 47 48 49 2 5.5443 11.6279 10.6279 13.6279 13.6279 5.5443 8.6279 10.1279 10.6279 9.1279 9.1279 10.1279 7.6279 4.5981 4.5981 12.1279 6.1279 7.1279 13.1279 10.1279 3.732 3.732 2.866 2.866 14.6279 13.1279 10.6279 8.8179 8.8179 10.4379 7.3179 11.5453 12.2356 7.4379 9.653 9.653 3.732 3.732 2.3291 14.6279 15.2479 14.6279 12.591 12.8179 13.6648 11.1648 10.9379 10.091 1.433 -0.3717 -0.433 1.299 -0.433 -2.1651 1.2377 -0.433 0.433 -0.433 0.433 -1.299 -1.299 -0.433 0.933 -0.067 -1.299 0.433 0.433 -1.299 2.1651 1.433 -0.567 0.933 -0.067 -2.1651 -3.0311 3.0311 0.9699 -1.836 -1.836 -0.9699 -1.5111 -1.9096 0.9699 2.5636 1.7665 2.053 -1.187 -0.377 -2.7851 -2.1651 -1.5451 -2.7211 -3.568 -3.3411 2.7211 3.568 3.3411 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 8 8 9 9 10 12 15 15 16 22 23 24 16 18 15 18 11 12 10 11 13 13 16 22 23 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 548 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 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 00000371E07B300044000000000000000000000000016000000030600000000000005801F400001E06000000000C0EA1DE2632C7B3081408AC032572540283F8A0612F3848983C7EEE980F26A2E5B39F87382AE4C211FAE80790C0100E20020100020041004004020004008200000000000000 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-ethoxy-phenoxy]-N,N-dimethyl-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-ethoxyphenoxy]-N,N-dimethylacetamide 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-ethoxyphenoxy]-<I>N</I>,<I>N</I>-dimethylacetamide 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-ethoxyphenoxy]-N,N-dimethylacetamide 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-ethoxy-phenoxy]-N,N-dimethyl-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-ethoxy-phenoxy]-N,N-dimethyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H21ClN2O3S/c1-4-26-18-11-14(5-8-17(18)27-13-21(25)24(2)3)6-10-20-23-16-12-15(22)7-9-19(16)28-20/h5-12H,4,13H2,1-3H3/b10-6+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AGBJYGRQOFHQOQ-UXBLZVDNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.0961414 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H21ClN2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C=CC(=C1)C=CC2=NC3=C(S2)C=CC(=C3)Cl)OCC(=O)N(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C=CC(=C1)/C=C/C2=NC3=C(S2)C=CC(=C3)Cl)OCC(=O)N(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 79.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.0961414 28 0 0 0 1 1 0 0 1 -1