44821289 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 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 21 23 23 24 24 24 25 25 26 26 27 28 29 29 29 12 13 12 11 16 21 22 8 11 12 22 23 42 9 10 30 10 31 32 33 34 13 14 15 35 16 17 18 19 36 20 37 20 38 39 22 40 41 25 26 27 28 29 27 43 28 44 45 46 47 48 49 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 13 1 11 14 35 15 2 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 10.7648 12.1497 11.7817 8.0622 6.3301 12.2429 5.4641 13.2375 14.0465 14.151 11.5738 11.7429 10.6603 9.7942 9.7942 8.9282 10.6603 8.9282 10.6603 9.7942 7.1962 6.3301 4.5981 2.866 4.5981 3.732 3.732 2.866 2 13.0153 13.7747 14.6425 14.7695 14.001 9.2573 11.1972 8.3913 11.1972 9.7942 6.7976 7.5947 5.4641 5.135 3.732 3.732 2.3291 2.31 1.4631 1.69 1.6865 2.808 -0.6929 -0.808 0.192 1.0284 -1.308 0.9239 0.3361 1.3306 0.2853 1.8944 0.692 0.192 -0.808 -1.308 -1.308 -2.308 -2.308 -2.808 -1.308 -0.808 -0.808 0.192 0.192 -1.308 0.692 -0.808 0.692 0.3451 -0.2211 0.1652 1.3739 1.9322 0.502 -0.998 -2.618 -2.618 -3.428 -1.7829 -1.7829 -1.928 0.502 -1.928 1.312 -1.118 1.229 1.002 0.1551 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 17 18 19 23 23 24 24 25 26 16 17 18 19 20 20 25 26 27 28 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 684 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3000600000000000000000001800000160000000306000000000000000014000001E04100000000C2CE1D80632C683C004088C02255250028208006122180888004E6CC80E2622C4B19F873828E4D611D8E98790C0200E08000000000800001000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[(E)-(3-cyclopropyl-4-oxo-2-thioxo-thiazolidin-5-ylidene)methyl]phenoxy]-N-(p-tolyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[(E)-(3-cyclopropyl-4-oxo-2-sulfanylidene-5-thiazolidinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[(<I>E</I>)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-<I>N</I>-(4-methylphenyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[(E)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[(E)-(3-cyclopropyl-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[(E)-(3-cyclopropyl-4-keto-2-thioxo-thiazolidin-5-ylidene)methyl]phenoxy]-N-(p-tolyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H20N2O3S2/c1-14-6-8-16(9-7-14)23-20(25)13-27-18-5-3-2-4-15(18)12-19-21(26)24(17-10-11-17)22(28)29-19/h2-9,12,17H,10-11,13H2,1H3,(H,23,25)/b19-12+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LBGYSAQXIPLAID-XDHOZWIPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 424.09153485 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H20N2O3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 424.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)NC(=O)COC2=CC=CC=C2C=C3C(=O)N(C(=S)S3)C4CC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)NC(=O)COC2=CC=CC=C2/C=C/3\C(=O)N(C(=S)S3)C4CC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 116 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 424.09153485 29 0 0 0 1 1 0 0 1 -1