1796598 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 17 17 16 8 8 8 8 8 8 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 2 3 3 4 5 5 6 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 16 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 25 28 29 30 30 30 31 31 31 26 27 13 15 14 22 31 15 17 32 48 32 12 14 15 17 19 36 17 33 34 14 16 18 35 20 21 23 24 27 37 26 38 26 27 28 39 29 40 28 29 30 41 42 43 44 45 32 46 47 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 13 3 14 16 18 35 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 2 5.4641 5.5116 3.9595 3.732 7.1753 7.6698 2 3.732 5.6808 7.4888 6.0875 4.5981 4.7026 6.1808 3.732 7.082 3.732 8.4833 4.5981 2.866 3.732 8.89 9.071 10.4723 2.866 4.5981 9.8845 10.0656 11.4668 2.866 2.866 6.1307 5.4859 3.1951 7.1243 5.135 2.3291 8.5256 8.8189 10.1367 10.43 11.5316 12.0834 11.402 2.654 2.2554 2 -2.0683 -2.0683 1.0249 3.0953 -3.0683 1.6636 2.8432 -5.0683 -5.0683 2.6341 4.5657 3.5476 1.4317 2.4262 1.7681 0.9317 3.6522 -0.0683 4.6702 -0.5683 -0.5683 -2.0683 5.5838 3.8612 4.8793 -1.5683 -1.5683 5.6883 3.9658 4.9838 -3.5683 -4.5683 4.1661 3.6976 1.2417 5.0673 -0.2583 -0.2583 6.0854 3.2948 6.2547 3.4642 4.3672 5.0486 5.6004 -2.9857 -3.676 -5.6883 8 8 8 8 8 8 8 8 8 8 8 8 18 18 19 19 20 21 22 22 23 24 25 25 20 21 23 24 27 26 26 27 28 29 28 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 774 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800460000000000000000000000000160000000306000000000000000014000001E06100800000C0EE1D82632CE83C00608880225D25802820800612750088800CC6FC80D6623C5B3BF963828E4D631CBE98790C0000E28000020008008005000004001001000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2,6-dichloro-4-[(Z)-[3-[2-(4-methylanilino)-2-oxo-ethyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2,6-dichloro-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-5-thiazolidinylidene]methyl]phenoxy]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2,6-dichloro-4-[(<I>Z</I>)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2,6-dichloro-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2,6-bis(chloranyl)-4-[(Z)-[3-[2-[(4-methylphenyl)amino]-2-oxidanylidene-ethyl]-2,4-bis(oxidanylidene)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2,6-dichloro-4-[(Z)-[2,4-diketo-3-[2-keto-2-(p-toluidino)ethyl]thiazolidin-5-ylidene]methyl]phenoxy]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H16Cl2N2O6S/c1-11-2-4-13(5-3-11)24-17(26)9-25-20(29)16(32-21(25)30)8-12-6-14(22)19(15(23)7-12)31-10-18(27)28/h2-8H,9-10H2,1H3,(H,24,26)(H,27,28)/b16-8- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JXYIXQGHGKYZLG-PXNMLYILSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 494.0106128 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H16Cl2N2O6S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 495.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)NC(=O)CN2C(=O)C(=CC3=CC(=C(C(=C3)Cl)OCC(=O)O)Cl)SC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)NC(=O)CN2C(=O)/C(=C/C3=CC(=C(C(=C3)Cl)OCC(=O)O)Cl)/SC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 138 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 494.0106128 32 0 0 0 1 1 0 0 1 -1