55936997 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 16 16 8 8 8 8 8 7 7 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 2 2 3 6 6 7 7 8 8 8 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 15 16 16 16 17 17 19 20 20 21 21 22 22 23 25 25 26 26 27 27 28 29 30 31 31 32 33 33 4 5 9 19 24 29 18 27 33 30 33 12 14 36 14 18 24 44 24 25 13 18 34 15 16 35 17 37 38 39 40 41 42 19 20 21 22 43 23 45 23 46 47 26 29 28 31 28 30 48 49 32 32 50 51 52 53 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 12 8 13 18 34 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 53 4.6783 6.9809 5.6103 5.4883 4.3709 10.146 11.6152 4.9889 5.2619 7.2566 8.5189 5.9674 6.6353 4.6783 7.6138 6.3246 3.732 6.2781 3.732 2.866 2.866 2 2 7.5673 8.5206 9.3306 10.0378 9.2278 7.5701 10.9507 10.2435 11.0535 11.1189 5.7748 6.8279 4.5749 7.7416 8.2205 7.4859 5.7353 6.132 6.9139 2.866 7.6707 2.866 1.4631 1.4631 8.6618 7.3795 10.3072 11.6195 11.6857 10.9285 -4.2945 1.389 0.1665 -4.8809 -5.2461 5.042 4.3848 -1.7345 -3.4898 -0.3716 0.8863 -1.5283 -2.2726 -2.6851 -2.0664 -3.2231 -2.9898 -0.5778 -3.9898 -2.4898 -4.4898 -2.9898 -3.9898 0.5789 1.8863 2.4727 4.0538 3.4674 2.197 3.6455 2.0644 2.6508 5.2461 -2.1176 -1.6833 -1.2731 -2.6731 -1.9386 -1.4597 -3.0305 -3.8125 -3.4158 -1.8698 -0.833 -5.1098 -2.6798 -4.2998 3.7206 2.787 1.4477 2.3976 5.4975 5.8362 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 11 11 12 17 17 19 20 21 22 25 26 26 27 27 30 31 24 29 24 25 8 19 20 21 22 23 23 29 28 31 28 30 32 32 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 877 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 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 00000371E07BB80060000000000000000000000000016244000030600000000000004801D000001E04104000000D2CC5DE07B39F92C8140AAC0327727470C2F8B9612A390988BDBEAC989D66B2A4B93BB4302A6CD1138EA827B0D0B30E20000100000440004000020000088000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-3-methyl-butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[4-(1,3-benzodioxol-5-yl)-2-thiazolyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-3-methylbutanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-<I>N</I>-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-3-methylbutanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-3-methylbutanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]amino]-3-methyl-butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-2-[(1,1-diketo-1,2-benzothiazol-3-yl)amino]-3-methyl-butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H20N4O5S2/c1-12(2)19(24-20-14-5-3-4-6-18(14)33(28,29)26-20)21(27)25-22-23-15(10-32-22)13-7-8-16-17(9-13)31-11-30-16/h3-10,12,19H,11H2,1-2H3,(H,24,26)(H,23,25,27)/t19-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DLQXHMGIAFAZJB-IBGZPJMESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 484.08751210 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H20N4O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 484.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C(C(=O)NC1=NC(=CS1)C2=CC3=C(C=C2)OCO3)NC4=NS(=O)(=O)C5=CC=CC=C54 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)[C@@H](C(=O)NC1=NC(=CS1)C2=CC3=C(C=C2)OCO3)NC4=NS(=O)(=O)C5=CC=CC=C54 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 156 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 484.08751210 33 1 1 0 0 0 0 0 1 -1