70702457 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 8 7 7 7 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 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 15 15 15 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 25 25 25 13 18 11 36 16 19 16 24 9 15 16 14 18 18 24 49 10 11 26 12 27 28 13 29 14 30 31 14 17 32 33 20 34 35 21 22 23 37 38 39 40 41 42 43 44 45 46 47 48 25 50 51 52 1 1 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 9 6 10 11 26 3 1 11 2 9 13 29 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 9.0084 7.1962 3.732 4.5981 10.592 5.4641 9.0084 10.592 6.3301 6.3301 7.1962 7.1962 8.0622 8.0622 5.4641 4.5981 4.5981 9.592 2.866 4.5981 2 2.366 3.366 11.092 12.092 5.7932 5.7196 6.1181 6.6592 6.7976 7.5947 6.0747 5.6762 3.9875 4.386 7.7331 5.2181 4.5981 3.9781 1.69 1.4631 2.31 2.903 2.056 1.8291 2.8291 3.676 3.903 10.902 12.092 12.712 12.092 -0.0792 1.116 0.116 -1.384 -2.616 0.116 -1.6887 -0.884 -0.384 -1.384 0.116 -1.884 -0.384 -1.384 1.116 -0.384 1.616 -0.884 -0.384 2.616 -0.884 0.4821 -1.25 -1.75 -1.75 -0.694 -1.2763 -1.9666 0.426 -2.3589 -2.3589 1.0084 1.6986 1.7237 1.0334 1.426 2.616 3.236 2.616 -0.347 -1.194 -1.4209 0.7921 1.019 0.1721 -1.56 -1.7869 -0.94 -0.347 -2.37 -1.75 -1.13 8 8 8 8 3 3 8 1 1 7 7 9 11 13 13 18 14 18 6 2 14 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 497 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800400000000000000000000000000160000000300000000000000058018000001E04100800000C7CE1D606039913C81608AC0105707C0000F0A96108390118143848088236026098018C50002E9702D858239050030000000000000000000001000440006200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl N-(2-acetamido-7-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-N-propyl-carbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-acetamido-7-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-N-propylcarbamic acid tert-butyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>tert</I>-butyl <I>N</I>-(2-acetamido-7-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-<I>N</I>-propylcarbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl N-(2-acetamido-7-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-N-propylcarbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl N-(2-acetamido-7-oxidanyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-N-propyl-carbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-acetamido-7-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-N-propyl-carbamic acid tert-butyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H27N3O4S/c1-6-9-20(16(23)24-17(3,4)5)12-8-7-11-14(13(12)22)25-15(19-11)18-10(2)21/h12-13,22H,6-9H2,1-5H3,(H,18,19,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BIYASEXRLWDARZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.17222752 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H27N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCN(C1CCC2=C(C1O)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(C1O)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 2021.05.07 120 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.17222752 25 2 0 2 0 0 0 0 1 -1