53338906 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 17 17 16 16 8 8 8 7 7 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 3 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 17 17 18 18 18 19 19 19 20 20 21 22 23 23 24 24 25 21 22 14 16 16 9 15 13 15 10 13 16 11 12 15 26 27 18 28 29 19 30 31 14 17 20 32 33 34 35 36 37 38 21 22 23 24 25 39 25 40 41 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 14 3 13 17 20 32 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 5.4641 2 5.5116 7.1753 7.4888 3.9595 7.6698 5.6808 8.4833 6.0875 8.89 9.071 4.7026 4.5981 7.082 6.1808 3.732 9.8845 10.0656 3.732 4.5981 2.866 4.5981 2.866 3.732 6.1307 5.4859 8.9333 8.2884 8.5138 9.2419 3.1951 9.9493 10.5011 9.8197 10.1304 10.6822 10.0008 5.135 2.3291 3.732 -1.8783 -1.8783 -0.7851 -0.1464 2.7557 1.2853 1.0332 0.8241 2.8602 1.7376 3.7738 2.0512 0.6162 -0.3783 1.8422 -0.0419 -0.8783 3.8783 2.1558 -1.8783 -2.3783 -2.3783 -3.3783 -3.3783 -3.8783 2.3561 1.8876 4.3923 3.9238 1.7794 1.4552 -0.5683 3.2617 3.9431 4.4949 1.5392 2.2206 2.7724 -3.6883 -3.6883 -4.4983 8 8 8 8 8 8 20 20 21 22 23 24 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 560 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000660000000000000000000000000160000000300000000000000000010000001E06040000000C02C1D8243208831000088C0221D218008200006005182888008802C80A20228113308020002086009889870080000E00000000008100000000000001020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethylamino 2-[(5Z)-5-[(2,6-dichlorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]acetic acid diethylamino ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethylamino 2-[(5<I>Z</I>)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethylamino 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethylamino 2-[(5Z)-5-[[2,6-bis(chloranyl)phenyl]methylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5Z)-5-(2,6-dichlorobenzylidene)-4-keto-2-thioxo-thiazolidin-3-yl]acetic acid diethylamino ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H16Cl2N2O3S2/c1-3-19(4-2)23-14(21)9-20-15(22)13(25-16(20)24)8-10-11(17)6-5-7-12(10)18/h5-8H,3-4,9H2,1-2H3/b13-8- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QXCKYDNHLLJEDV-JYRVWZFOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.9979401 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H16Cl2N2O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)OC(=O)CN1C(=O)C(=CC2=C(C=CC=C2Cl)Cl)SC1=S SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)OC(=O)CN1C(=O)/C(=C/C2=C(C=CC=C2Cl)Cl)/SC1=S Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.9979401 25 0 0 0 1 1 0 0 1 -1