70702458 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 53 54 55 56 57 58 16 16 8 8 8 8 8 8 7 7 7 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 1 1 1 1 1 2 2 2 2 3 4 4 5 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 18 18 18 20 20 20 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 29 29 29 16 21 3 6 7 24 13 19 22 19 28 12 18 19 17 21 21 28 46 13 14 30 16 31 15 32 33 17 34 35 17 20 36 37 23 38 39 25 26 27 40 41 42 43 44 45 47 48 49 50 51 52 53 54 55 29 56 57 58 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 1 12 9 13 14 30 3 1 13 3 12 16 31 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 53 54 55 56 57 58 9.0084 8.0622 7.1962 3.732 4.5981 7.5622 8.5622 10.592 5.4641 9.0084 10.592 6.3301 7.1962 6.3301 7.1962 8.0622 8.0622 5.4641 4.5981 4.5981 9.592 2.866 4.5981 8.9282 2 2.366 3.366 11.092 12.092 5.7932 6.6592 5.7196 6.1181 6.7976 7.5947 6.0747 5.6762 3.9875 4.386 5.2181 4.5981 3.9781 9.2382 9.4651 8.6182 10.902 1.69 1.4631 2.31 2.903 2.056 1.8291 2.8291 3.676 3.903 12.092 12.712 12.092 -0.0792 1.616 1.116 0.116 -1.384 2.482 0.75 -2.616 0.116 -1.6887 -0.884 -0.384 0.116 -1.384 -1.884 -0.384 -1.384 1.116 -0.384 1.616 -0.884 -0.384 2.616 2.116 -0.884 0.4821 -1.25 -1.75 -1.75 -0.694 0.426 -1.2763 -1.9666 -2.3589 -2.3589 1.0084 1.6986 1.7237 1.0334 2.616 3.236 2.616 1.5791 2.426 2.653 -0.347 -0.347 -1.194 -1.4209 0.7921 1.019 0.1721 -1.56 -1.7869 -0.94 -2.37 -1.75 -1.13 8 8 8 8 3 3 8 1 1 10 10 12 13 16 16 21 17 21 9 3 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 703 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800600000000000000000000000000160000000300000000000000058018000001E04100000000C7CE1D606839913C8140AAC0105707C7000F0A96108390118143848088226026098018C10002E9702D848239050030000000000000000000001000440006200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-acetamido-6-[tert-butoxycarbonyl(propyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl] methanesulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methanesulfonic acid [2-acetamido-6-[[(2-methylpropan-2-yl)oxy-oxomethyl]-propylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl] methanesulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl] methanesulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonyl-propyl-amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl] methanesulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methanesulfonic acid [2-acetamido-6-[tert-butoxycarbonyl(propyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H29N3O6S2/c1-7-10-21(17(23)26-18(3,4)5)13-9-8-12-15(14(13)27-29(6,24)25)28-16(20-12)19-11(2)22/h13-14H,7-10H2,1-6H3,(H,19,20,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WVXQLSBCTPQOMG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.14977800 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H29N3O6S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCN(C1CCC2=C(C1OS(=O)(=O)C)SC(=N2)NC(=O)C)C(=O)OC(C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCN(C1CCC2=C(C1OS(=O)(=O)C)SC(=N2)NC(=O)C)C(=O)OC(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 152 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.14977800 29 2 0 2 0 0 0 0 1 -1