51899923 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 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 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 16 16 17 18 18 18 19 19 20 20 21 23 23 23 24 24 24 25 26 26 26 27 28 29 29 30 30 31 15 25 20 22 21 22 28 31 27 10 15 21 15 19 16 27 47 11 12 13 18 17 32 14 33 17 23 22 24 34 35 36 37 38 20 25 39 40 26 41 42 43 44 45 46 48 49 50 51 28 29 30 52 31 53 54 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 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 2 1 1 2 1 1 16 9 24 22 34 2 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 5.5116 7.082 2 6.901 11.2694 10.4723 3.732 4.7026 8.89 3.732 2.866 4.5981 2.866 3.732 4.5981 8.4833 4.5981 2 5.6808 6.0875 2.866 7.4888 3.732 9.071 6.1808 2.866 9.8845 10.2913 9.7913 10.4604 11.3739 5.135 2.3291 9.0999 5.135 2.31 1.4631 1.69 6.1307 5.4859 3.112 3.732 4.352 8.5695 9.4355 9.5726 8.5256 6.7974 3.486 2.866 2.246 9.1747 10.3315 11.9109 -1.5464 1.0808 -1.6397 2.8034 4.2384 2.308 -1.6397 -0.1452 3.0124 -2.6397 -3.1397 -3.1397 -4.1397 -4.6397 -1.1397 2.0989 -4.1397 -2.6397 0.0627 0.9763 -1.1397 1.9944 -5.6397 1.2899 -0.8033 -0.1397 3.117 4.0305 4.8965 5.6397 5.233 -2.8297 -4.4497 2.1637 -4.4497 -2.1028 -2.3297 -3.1766 1.5948 1.1263 -5.6397 -6.2597 -5.6397 0.9255 0.7883 1.6543 3.514 -0.8681 -0.1397 0.4803 -0.1397 4.9614 6.2461 5.543 8 8 8 8 8 8 8 8 8 8 8 8 5 8 8 8 8 1 1 5 5 8 8 10 10 11 12 13 14 16 19 28 29 30 15 25 28 31 15 19 11 12 13 17 14 17 9 25 29 30 31 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 663 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371E07B380040000000000000000000000000016240000030000000000000000001F000001E04100000000C2CE5DE06B3DD93C81448AC03ADF2FC0682F8A9652A38098895DE6CC88E2632E4BDBF873928ECD713D8E9A79897420E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(N-acetyl-2,4-dimethyl-anilino)thiazol-4-yl]methyl (2S)-2-(furan-2-carbonylamino)propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-furanyl(oxo)methyl]amino]propanoic acid [2-(N-acetyl-2,4-dimethylanilino)-4-thiazolyl]methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(<I>N</I>-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl (2<I>S</I>)-2-(furan-2-carbonylamino)propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl (2S)-2-(furan-2-carbonylamino)propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(2,4-dimethylphenyl)-ethanoyl-amino]-1,3-thiazol-4-yl]methyl (2S)-2-(furan-2-ylcarbonylamino)propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-(2-furoylamino)propionic acid [2-(N-acetyl-2,4-dimethyl-anilino)thiazol-4-yl]methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H23N3O5S/c1-13-7-8-18(14(2)10-13)25(16(4)26)22-24-17(12-31-22)11-30-21(28)15(3)23-20(27)19-6-5-9-29-19/h5-10,12,15H,11H2,1-4H3,(H,23,27)/t15-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KNFGRJWQAHKLOW-HNNXBMFYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.13584202 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H23N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)N(C2=NC(=CS2)COC(=O)C(C)NC(=O)C3=CC=CO3)C(=O)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)N(C2=NC(=CS2)COC(=O)[C@H](C)NC(=O)C3=CC=CO3)C(=O)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 130 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.13584202 31 1 1 0 0 0 0 0 1 -1