1201205 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 17 17 16 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 4 5 6 6 7 8 8 8 9 9 11 11 11 12 12 14 14 15 16 18 18 19 19 20 15 16 9 13 13 10 17 27 17 10 11 13 10 12 17 21 22 14 23 15 16 18 19 20 24 20 25 26 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 1 1 1 9 3 10 12 14 23 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 2 5.4641 5.5116 7.1753 3.9595 7.4888 7.6698 5.6808 4.5981 4.7026 6.0875 3.732 6.1808 3.732 2.866 4.5981 7.082 2.866 4.5981 3.732 6.1307 5.4859 3.1951 2.3291 5.135 3.732 8.1054 -1.3494 -1.3494 -0.2562 0.3824 1.8142 3.2846 1.5621 1.353 0.1506 1.1451 2.2666 -0.3494 0.487 -1.3494 -1.8494 -1.8494 2.3711 -2.8494 -2.8494 -3.3494 2.885 2.4165 -0.0394 -3.1594 -3.1594 -3.9694 3.3494 8 8 8 8 8 8 14 14 15 16 18 19 15 16 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 473 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 1 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 0000037180723000660000000000000000000000000160000000300000000000000000010000001E06000800000C02C1D8243008830002088C0221D218008200006005180888008802C80A20228113308020002086009889870080000E00000000008100000000000001020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(5Z)-5-[(2,6-dichlorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(5<I>Z</I>)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(5Z)-5-[[2,6-bis(chloranyl)phenyl]methylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(5Z)-5-(2,6-dichlorobenzylidene)-4-keto-2-thioxo-thiazolidin-3-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H7Cl2NO3S2/c13-7-2-1-3-8(14)6(7)4-9-11(18)15(5-10(16)17)12(19)20-9/h1-4H,5H2,(H,16,17)/b9-4- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MCMUUPOKFPCOKG-WTKPLQERSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 346.9244408 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H7Cl2NO3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 348.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C(=C1)Cl)C=C2C(=O)N(C(=S)S2)CC(=O)O)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C(=C1)Cl)/C=C\2/C(=O)N(C(=S)S2)CC(=O)O)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 115 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 346.9244408 20 0 0 0 1 1 0 0 1 -1