54579793 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 17 17 17 16 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 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 2 3 4 4 5 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 19 19 19 20 20 21 21 21 22 22 22 23 23 23 24 26 27 27 28 28 29 30 31 32 32 33 29 30 31 25 26 25 18 19 17 18 24 13 14 17 15 16 18 20 24 25 15 34 35 16 36 37 38 39 40 41 20 21 22 23 42 43 44 45 46 47 48 49 50 51 52 26 27 28 53 29 30 31 32 33 33 54 55 1 1 1 1 1 2 1 1 2 2 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 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 26 4 24 27 28 53 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 54 55 2 5.4641 2 5.5116 7.1753 9.7035 7.6698 8.1212 3.9595 7.4888 8.3022 5.6808 8.4833 6.901 8.89 7.3077 7.082 8.709 10.1102 6.0875 10.517 11.0238 9.1967 4.7026 6.1808 4.5981 3.732 3.732 2.866 4.5981 2.866 4.5981 3.732 8.44 9.0848 6.387 6.4703 9.404 9.3207 7.351 6.7061 6.1307 5.4859 11.0834 10.7691 9.9506 10.7716 11.5902 11.2759 9.4488 8.6303 8.9445 3.1951 5.135 3.732 -3.6532 -3.6532 -5.6532 -2.5599 -1.9213 3.8261 -0.7417 4.5306 -0.4895 0.9809 2.808 -0.9507 1.0854 1.7899 1.999 2.7035 0.0674 3.7215 4.7396 -0.0372 5.6532 4.3329 5.1464 -1.1586 -1.8168 -2.1532 -2.6532 -3.6532 -4.1532 -4.1532 -5.1532 -5.1532 -5.6532 0.4669 0.9354 2.1366 1.3439 1.6523 2.445 3.322 2.8534 0.5813 0.1128 5.401 6.2196 5.9053 3.7665 4.0807 4.8993 5.7127 5.3985 4.58 -2.3432 -5.4632 -6.2732 8 8 8 8 8 8 28 28 29 30 31 32 29 30 31 32 33 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 843 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 0 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 00000371E07B38006600000000000000000000000001600000003C4000000000000000010000001E06000000000C46C1D8243208830004088C0221521800820000600518088A408802C80860228112309820002086008889870080000E00001020008100040000204001020008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl 4-[2-[(5Z)-4-oxo-2-thioxo-5-[(2,3,6-trichlorophenyl)methylene]thiazolidin-3-yl]acetyl]piperazine-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[1-oxo-2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-3-thiazolidinyl]ethyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>tert</I>-butyl 4-[2-[(5<I>Z</I>)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]piperazine-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl 4-[2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]piperazine-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl 4-[2-[(5Z)-4-oxidanylidene-2-sulfanylidene-5-[[2,3,6-tris(chloranyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]ethanoyl]piperazine-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[(5Z)-4-keto-2-thioxo-5-(2,3,6-trichlorobenzylidene)thiazolidin-3-yl]acetyl]piperazine-1-carboxylic acid tert-butyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H22Cl3N3O4S2/c1-21(2,3)31-19(30)26-8-6-25(7-9-26)16(28)11-27-18(29)15(33-20(27)32)10-12-13(22)4-5-14(23)17(12)24/h4-5,10H,6-9,11H2,1-3H3/b15-10- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DJLPNGJQYFJTID-GDNBJRDFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 549.011732 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H22Cl3N3O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 550.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)OC(=O)N1CCN(CC1)C(=O)CN2C(=O)C(=CC3=C(C=CC(=C3Cl)Cl)Cl)SC2=S SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)OC(=O)N1CCN(CC1)C(=O)CN2C(=O)/C(=C/C3=C(C=CC(=C3Cl)Cl)Cl)/SC2=S Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 128 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 549.011732 33 0 0 0 1 1 0 0 1 -1