55320481 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 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 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 1 1 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 15 15 17 17 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 12 17 15 16 14 16 9 11 14 12 18 8 10 29 30 12 31 32 13 33 34 16 35 36 19 37 38 20 21 15 39 40 18 22 23 41 42 43 24 44 25 45 27 46 28 47 26 48 26 49 50 28 51 52 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 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 51 52 4.6783 9.2619 11.2619 7.7619 11.2619 4.6783 6.7619 6.2619 12.2619 7.7619 10.7619 5.2619 12.7619 10.7619 9.7619 8.2619 3.732 3.732 9.7619 13.7619 12.2619 2.866 2.866 14.2619 12.7619 13.7619 2 2 6.1793 6.8695 6.8445 6.1542 12.8445 12.1542 8.3445 7.6542 10.6542 11.3445 9.1793 9.8695 9.7619 9.1419 9.7619 14.0719 11.6419 2.866 2.866 14.8819 12.4519 14.0719 1.4631 1.4631 3.3358 0.799 0.799 -0.067 -0.933 1.7264 1.6651 2.5311 -0.933 1.6651 -1.799 2.5311 -1.799 -0.067 -0.067 0.799 3.0311 2.0311 -1.799 -1.799 -2.6651 3.5311 1.5311 -2.6651 -3.5311 -3.5311 3.0311 2.0311 1.453 1.0545 2.7431 3.1417 -0.721 -0.3224 1.8771 2.2756 -2.4096 -2.0111 -0.279 -0.6776 -1.179 -1.799 -2.419 -1.2621 -2.6651 4.1511 0.9111 -2.6651 -4.068 -4.068 3.3411 1.7211 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 13 13 17 17 18 20 21 22 23 24 25 27 12 17 12 18 20 21 18 22 23 24 25 27 28 26 26 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 510 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04000000000C08E1DE0632C9B3081408AC0325F25C0283F0A0610A3848983D7864980A20B2E09195872008648600F8C8079891020E00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[benzyl(ethyl)amino]-2-oxo-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)butanoic acid [2-[ethyl-(phenylmethyl)amino]-2-oxoethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[benzyl(ethyl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[benzyl(ethyl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[ethyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)butyric acid [2-[benzyl(ethyl)amino]-2-keto-ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H24N2O3S/c1-2-24(15-17-9-4-3-5-10-17)21(25)16-27-22(26)14-8-13-20-23-18-11-6-7-12-19(18)28-20/h3-7,9-12H,2,8,13-16H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XFJGNLVFMQTGIR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.15076381 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H24N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC1=CC=CC=C1)C(=O)COC(=O)CCCC2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC1=CC=CC=C1)C(=O)COC(=O)CCCC2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 87.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.15076381 28 0 0 0 0 0 0 0 1 -1