56492077 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 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 2 2 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 18 18 19 19 20 20 21 21 23 24 24 25 25 26 27 27 28 29 30 30 31 32 32 3 4 13 14 22 26 17 28 32 29 32 11 12 15 17 22 44 22 24 13 33 34 14 35 36 37 38 39 40 16 17 41 18 19 20 42 21 43 23 45 23 46 47 25 26 27 30 48 28 49 29 31 31 50 51 52 53 2 2 1 1 1 1 2 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 2 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 15 8 16 17 41 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 2.9136 7.7537 2 2.809 6.0782 12.3807 12.3807 4.0891 6.2592 7.9229 3.0946 4.4958 2.5068 3.9081 4.6769 4.2702 5.6714 4.858 3.2756 4.4512 2.8689 7.2537 3.4567 8.8364 9.7024 8.7319 10.5685 11.4345 11.4345 9.7024 10.5685 12.9643 2.5373 3.2655 5.0099 4.9265 1.9928 2.0761 4.4653 3.7372 4.9291 5.4746 2.9112 6.007 4.8156 2.2523 3.2045 9.1926 10.5685 9.1655 10.5685 13.4252 13.4252 2.1844 0.0235 2.5912 3.179 0.7755 -1.3742 -2.9837 0.5664 -0.9471 -1.5857 0.4619 1.48 1.2709 2.289 -0.2426 -1.1562 -0.1381 -1.9652 -1.2607 -2.8787 -2.1742 -0.8426 -2.9832 -1.179 -1.679 -0.1844 -1.179 -1.679 -2.679 -2.679 -3.179 -2.179 0.1901 -0.1341 1.1333 1.926 1.6176 0.8249 2.5608 2.885 0.3238 -1.9004 -0.7591 -1.5135 -3.3803 -2.239 -3.5496 0.2304 -0.559 -2.989 -3.799 -2.5937 -1.7642 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 10 10 15 16 16 18 19 20 21 24 25 25 27 28 29 30 22 26 22 24 17 18 19 20 21 23 23 26 27 30 28 29 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 756 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38006000000000000000000000000001624000003C608000000000004801D000001E04100000000C2CC5DE07B19F93C8140AAC0325727470C2F8A9612A39098835BEAC989D66B2A4BD3BB4302A6CD113AEA827B8D8B38E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1,3-benzodioxol-5-yl)-2-thiazolyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-2-phenyl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-2-(1,1-diketo-1,4-thiazinan-4-yl)-2-phenyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H21N3O5S2/c26-21(20(15-4-2-1-3-5-15)25-8-10-32(27,28)11-9-25)24-22-23-17(13-31-22)16-6-7-18-19(12-16)30-14-29-18/h1-7,12-13,20H,8-11,14H2,(H,23,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SXDVEYMMXWAFSI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 471.09226313 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H21N3O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 471.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CS(=O)(=O)CCN1C(C2=CC=CC=C2)C(=O)NC3=NC(=CS3)C4=CC5=C(C=C4)OCO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CS(=O)(=O)CCN1C(C2=CC=CC=C2)C(=O)NC3=NC(=CS3)C4=CC5=C(C=C4)OCO5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 134 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 471.09226313 32 1 0 1 0 0 0 0 1 -1