6520605 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 49 50 51 52 53 54 55 16 8 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 6 6 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 2 3 3 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 16 16 18 18 21 21 22 23 23 24 24 24 25 25 26 26 27 27 28 28 28 29 29 30 31 31 31 33 33 33 12 17 16 24 19 33 14 17 20 32 55 32 11 14 17 20 23 40 20 34 35 14 15 15 18 21 36 19 22 19 37 22 38 39 25 27 28 32 41 26 42 29 31 30 43 44 45 46 30 47 48 49 50 51 52 53 54 1 1 1 1 1 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 24 2 28 32 41 3 1 12 1 14 15 13 36 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 49 50 51 52 53 54 55 6.3776 4.5981 2.866 4.8255 8.0413 8.5358 6.3301 4.5981 6.5468 8.3548 6.9535 5.4641 4.5981 5.5686 4.5981 4.5981 7.0468 3.732 3.732 7.948 5.4641 5.4641 9.3493 5.4641 9.9371 10.9316 9.756 6.3301 11.3383 10.7506 11.5194 5.4641 2 6.9968 6.3519 4.0611 3.1951 6.001 6.001 7.9904 5.4641 9.6849 9.3916 6.6401 6.8671 6.0201 11.9549 11.0027 11.0178 11.8838 12.021 2.31 1.4631 1.69 6.3301 1.0249 -3.0683 -2.0683 3.0953 1.6636 2.8432 -5.0683 -5.0683 2.6341 4.5657 3.5476 1.4317 -0.0683 2.4262 0.9317 -2.0683 1.7681 -0.5683 -1.5683 3.6522 -0.5683 -1.5683 4.6702 -3.5683 3.8612 3.9658 5.5838 -3.0683 4.8793 5.6883 3.1568 -4.5683 -1.5683 4.1661 3.6976 1.2417 -0.2583 -0.2583 -1.8783 5.0673 -2.9483 3.2948 6.0854 -3.6053 -2.7583 -2.5314 4.9441 6.2547 2.7923 2.6552 3.5212 -1.0314 -1.2583 -2.1053 -5.6883 8 8 8 8 8 8 8 8 3 8 8 8 8 13 13 16 16 18 21 23 23 24 25 26 27 29 18 21 19 22 19 22 25 27 28 26 29 30 30 0 Compound Canonicalized 5 2010.08.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 802 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800400000000000000000000000000160000000306000000000000000014000001E04100800000C1CE1D80632CE83C00608880225D25802820800612210088801CEECC80D6622C4B1BF96782AE4D631CBE98790C0100E20000140000040004000028000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-methoxy-4-[(Z)-[3-[2-(3-methylanilino)-2-oxo-ethyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-methoxy-4-[(Z)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-5-thiazolidinylidene]methyl]phenoxy]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-methoxy-4-[(<I>Z</I>)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-methoxy-4-[(Z)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-methoxy-4-[(Z)-[3-[2-[(3-methylphenyl)amino]-2-oxidanylidene-ethyl]-2,4-bis(oxidanylidene)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(Z)-[2,4-diketo-3-[2-keto-2-(m-toluidino)ethyl]thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H22N2O7S/c1-13-5-4-6-16(9-13)24-20(26)12-25-21(27)19(33-23(25)30)11-15-7-8-17(18(10-15)31-3)32-14(2)22(28)29/h4-11,14H,12H2,1-3H3,(H,24,26)(H,28,29)/b19-11- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IOMQXOKVXRECFX-ODLFYWEKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.11477222 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H22N2O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)NC(=O)CN2C(=O)C(=CC3=CC(=C(C=C3)OC(C)C(=O)O)OC)SC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)NC(=O)CN2C(=O)/C(=C/C3=CC(=C(C=C3)OC(C)C(=O)O)OC)/SC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 148 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.11477222 33 1 0 1 1 1 0 0 1 -1