53346520 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 17 17 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 15 15 15 16 17 18 20 21 21 21 22 22 23 23 24 24 24 25 26 27 27 28 28 29 25 26 17 19 19 13 14 18 11 14 19 10 12 18 13 32 13 30 31 16 21 17 16 20 24 33 22 20 34 35 36 37 23 38 25 26 39 40 41 27 28 29 42 29 43 44 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 17 3 14 22 23 38 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 4.1701 3.808 4.8903 5.3515 6.473 7.1116 6.473 6.473 8.205 8.205 7.339 9.071 7.339 6.3684 8.205 9.071 5.3903 7.339 5.5594 7.339 9.9371 4.9836 3.989 8.205 3.5823 3.4013 2.5878 2.4067 2 7.5511 7.9496 8.742 9.608 6.8021 9.6271 10.474 10.2471 5.348 8.825 8.205 7.585 2.3356 2.0423 1.3834 -4.9715 -1.5264 -1.3649 0.3564 0.9715 -2.6921 1.9715 -1.0285 1.9715 0.9715 -0.5285 2.4715 0.4715 -2.023 3.9715 3.4715 -2.2309 2.4715 -0.6217 3.4715 1.9715 -3.1444 -3.249 4.9715 -4.1625 -2.44 -4.267 -2.5445 -3.458 -1.1111 -0.4208 0.6615 3.7815 3.7815 1.4346 1.6615 2.5085 -3.646 4.9715 5.5915 4.9715 -4.8334 -2.0429 -3.5228 8 8 8 8 8 8 8 8 8 8 8 8 9 9 12 15 15 18 23 23 25 26 27 28 12 18 16 16 20 20 25 26 27 28 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 846 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B3000660000000000000000000000000160000000304000000000000000010000001E06180000000C0AC1D8243200836200088C02255250008200006007181AA8008802C80860228113309020002096008889870080000E00000000008100000000000001020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5Z)-5-[(2,6-dichlorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-N-(2,4-dimethyl-6-oxo-1-pyridyl)acetamide 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]-N-(2,4-dimethyl-6-oxo-1-pyridinyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5<I>Z</I>)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-<I>N</I>-(2,4-dimethyl-6-oxopyridin-1-yl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4-dimethyl-6-oxopyridin-1-yl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5Z)-5-[[2,6-bis(chloranyl)phenyl]methylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4-dimethyl-6-oxidanylidene-pyridin-1-yl)ethanamide 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]-N-(2-keto-4,6-dimethyl-1-pyridyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H15Cl2N3O3S2/c1-10-6-11(2)24(17(26)7-10)22-16(25)9-23-18(27)15(29-19(23)28)8-12-13(20)4-3-5-14(12)21/h3-8H,9H2,1-2H3,(H,22,25)/b15-8- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DOFDUIOZIXLNCA-NVNXTCNLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.9931891 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H15Cl2N3O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=O)N(C(=C1)C)NC(=O)CN2C(=O)C(=CC3=C(C=CC=C3Cl)Cl)SC2=S SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=O)N(C(=C1)C)NC(=O)CN2C(=O)/C(=C/C3=C(C=CC=C3Cl)Cl)/SC2=S Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.9931891 29 0 0 0 1 1 0 0 1 -1