54579797 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 17 17 17 16 16 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 2 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 16 17 17 18 20 21 21 22 22 23 24 25 26 26 27 23 24 25 19 20 19 15 18 11 12 15 13 14 16 17 18 19 13 28 29 14 30 31 32 33 34 35 17 36 37 38 39 40 20 21 22 41 23 24 25 26 27 27 42 43 1 1 1 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 2 1 1 1 2 2 1 1 2 1 1 20 4 18 21 22 41 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 2 5.4641 2 5.5116 7.1753 7.6698 3.9595 7.4888 8.3022 5.6808 6.901 8.4833 7.3077 8.89 7.082 8.709 6.0875 4.7026 6.1808 4.5981 3.732 3.732 2.866 4.5981 2.866 4.5981 3.732 6.387 6.4703 8.44 9.0848 7.351 6.7061 9.404 9.3207 9.2754 8.9611 8.1426 6.1307 5.4859 3.1951 5.135 3.732 -2.6873 -2.6873 -4.6873 -1.5941 -0.9555 0.2241 0.4763 1.9467 3.7738 0.0151 2.7557 2.0512 3.6693 2.9648 1.0332 4.6873 0.9286 -0.1928 -0.8509 -1.1873 -1.6873 -2.6873 -3.1873 -3.1873 -4.1873 -4.1873 -4.6873 3.1024 2.3097 1.4328 1.9012 4.2878 3.8193 2.6181 3.4108 4.4352 5.2537 4.9395 1.5471 1.0786 -1.3773 -4.4973 -5.3073 8 8 8 8 8 8 22 22 23 24 25 26 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 655 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30006600000000000000000000000001600000003C4000000000000000010000001E06000000000C02C1D8243200830000088C0221521000820000600518088A408802C80860228112309020002086008889870080000E00001020008100040000204001020008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-3-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-2-thioxo-5-[(2,3,6-trichlorophenyl)methylene]thiazolidin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-4-thiazolidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5<I>Z</I>)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-thiazolidin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-thiazolidin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-3-[2-(4-methylpiperazin-1-yl)-2-oxidanylidene-ethyl]-2-sulfanylidene-5-[[2,3,6-tris(chloranyl)phenyl]methylidene]-1,3-thiazolidin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-3-[2-keto-2-(4-methylpiperazino)ethyl]-2-thioxo-5-(2,3,6-trichlorobenzylidene)thiazolidin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H16Cl3N3O2S2/c1-21-4-6-22(7-5-21)14(24)9-23-16(25)13(27-17(23)26)8-10-11(18)2-3-12(19)15(10)20/h2-3,8H,4-7,9H2,1H3/b13-8- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JZFVSDJYDIBIMS-JYRVWZFOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 462.974952 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H16Cl3N3O2S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 464.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(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 2021.10.14 CN1CCN(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 2021.10.14 101 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 462.974952 27 0 0 0 1 1 0 0 1 -1