55422011 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 51 52 16 16 8 8 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 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 12 12 12 14 14 15 15 16 17 18 18 18 19 20 21 21 22 23 23 25 25 26 26 27 27 28 29 29 29 30 30 30 21 24 23 24 12 20 16 29 17 30 13 20 10 13 34 22 24 11 31 32 14 15 13 18 33 16 35 19 36 17 19 37 38 39 40 23 22 25 26 41 42 27 43 28 44 28 45 46 47 48 49 50 51 52 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 12 3 13 18 33 3 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 51 52 4.6783 6.2619 8.2619 14.2619 15.2619 9.2619 8.2619 10.7619 4.6783 11.2619 12.2619 9.2619 9.7619 12.7619 12.7619 13.7619 14.2619 9.7619 13.7619 7.7619 3.732 3.732 6.7619 5.2619 2.866 2.866 2 2 13.7619 15.7619 10.6793 11.3695 8.9519 11.0719 12.4519 12.4519 10.2988 10.0719 9.2249 14.0719 6.1793 6.8695 2.866 2.866 1.4631 1.4631 13.2249 13.4519 14.2988 16.2988 16.0719 15.2249 3.3358 2.5311 0.799 -2.6651 -0.933 -0.933 2.5311 -0.067 1.7264 -0.933 -0.933 0.799 -0.067 -1.799 -0.067 -1.799 -0.933 1.6651 -0.067 1.6651 3.0311 2.0311 1.6651 2.5311 3.5311 1.5311 3.0311 2.0311 -3.5311 -0.067 -1.1451 -1.5436 0.2621 0.4699 -2.336 0.4699 1.3551 2.202 1.9751 0.4699 1.453 1.0545 4.1511 0.9111 3.3411 1.7211 -3.2211 -4.068 -3.8411 -0.377 0.4699 0.243 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 1 1 9 9 11 11 12 14 15 16 17 21 21 22 25 26 27 21 24 22 24 14 15 18 16 19 17 19 22 25 26 27 28 28 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 582 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380060000000000000000000000000016000000030600000000000005801F400001E04100000000C1CE5DE06B2CFB2C81408AC0325F25C0283F9A0612A384898BD7EEC980F26A2E4B19F87302A64D611DAE807B0D0120E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(3,4-dimethoxyphenyl)methylamino]-1-methyl-2-oxo-ethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-ylthio)acetic acid [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxidanylidene-propan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-ylthio)acetic acid [2-keto-1-methyl-2-(veratrylamino)ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H22N2O5S2/c1-13(20(25)22-11-14-8-9-16(26-2)17(10-14)27-3)28-19(24)12-29-21-23-15-6-4-5-7-18(15)30-21/h4-10,13H,11-12H2,1-3H3,(H,22,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XGUHSSPSHNANMG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.09701415 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H22N2O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NCC1=CC(=C(C=C1)OC)OC)OC(=O)CSC2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NCC1=CC(=C(C=C1)OC)OC)OC(=O)CSC2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 140 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.09701415 30 1 0 1 0 0 0 0 1 -1