6436135 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 56 57 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 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 1 1 1 1 1 1 2 2 3 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 12 13 13 13 14 14 14 15 15 15 16 18 19 19 19 20 20 20 22 22 23 23 24 24 25 25 26 27 27 28 28 29 16 18 17 52 17 21 11 18 21 23 50 8 9 11 30 10 31 32 10 33 34 35 36 16 13 14 15 17 19 37 38 20 39 40 21 41 42 43 22 44 45 46 47 48 49 24 51 26 27 25 53 26 28 54 29 55 29 56 57 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 22 18 51 24 53 25 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 50 51 52 53 54 55 56 57 7.7731 2.634 4.366 5.232 6.1551 4.366 5.8763 6.0328 4.8886 5.0451 6.4641 3.5 2.5 4.5 3.5 7.4641 3.5 6.9641 2 5 4.366 6.9641 5.232 6.0981 6.0981 5.232 6.0981 6.9641 6.9641 6.4792 6.6451 6.1297 4.2763 4.7916 5.142 4.4327 1.9174 2.6077 5.0826 4.3923 3.288 2.8894 7.8285 2.5369 1.69 1.4631 4.4631 5.31 5.5369 3.8291 7.501 2.634 5.5611 4.6951 6.0981 7.501 7.501 3.4018 -5.686 -5.686 -3.186 3.4018 -1.686 5.1619 6.1496 5.3183 6.306 4.3528 -4.186 -4.186 -4.186 -3.186 4.3528 -5.186 2.814 -3.32 -5.052 -2.686 1.814 -1.186 1.314 0.314 -0.186 -1.686 -0.186 -1.186 5.3066 6.0526 6.7619 5.4153 4.7059 6.9184 6.403 -4.398 -4.7966 -3.9739 -3.5754 -2.6034 -3.2936 4.8544 -3.01 -2.783 -3.63 -5.362 -5.589 -4.742 -1.376 1.504 -6.306 1.624 0.124 -2.306 0.124 -1.496 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 11 23 23 25 25 27 28 16 18 11 18 16 26 27 26 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 601 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B300040000000000000000000000060016000000030000000000000000001C000001E04100800000F0885DE00B2C992C81208AC0325F25C0082F0A0610A38088815306498082032E09191846008649400E8C8073F80000F00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-[(E)-2-(4-cyclobutylthiazol-2-yl)vinyl]anilino]-2,2-diethyl-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-[(E)-2-(4-cyclobutyl-2-thiazolyl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-[(<I>E</I>)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl]amino]-2,2-diethyl-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-[(E)-2-(4-cyclobutylthiazol-2-yl)vinyl]anilino]-2,2-diethyl-4-keto-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H28N2O3S/c1-3-23(4-2,22(27)28)14-20(26)24-18-10-5-7-16(13-18)11-12-21-25-19(15-29-21)17-8-6-9-17/h5,7,10-13,15,17H,3-4,6,8-9,14H2,1-2H3,(H,24,26)(H,27,28)/b12-11+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BZMKNPGKXJAIDV-VAWYXSNFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 412.18206393 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H28N2O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 412.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(CC)(CC(=O)NC1=CC=CC(=C1)C=CC2=NC(=CS2)C3CCC3)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(CC)(CC(=O)NC1=CC=CC(=C1)/C=C/C2=NC(=CS2)C3CCC3)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 108 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 412.18206393 29 0 0 0 1 1 0 0 1 -1