5911905 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 16 8 8 8 7 7 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 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 15 15 15 16 16 17 17 17 19 19 19 20 20 20 12 14 13 18 19 18 7 8 12 13 14 15 9 21 22 10 23 24 11 25 26 11 27 28 29 30 13 31 16 17 32 33 18 34 35 36 37 20 38 39 40 41 42 1 1 2 1 1 2 1 1 1 1 1 1 1 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 12 1 5 13 31 3 1 14 1 6 16 18 34 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 5.4434 8.0125 3.5823 3.7634 6.2524 6.7524 5.3864 7.1184 5.3864 7.1184 6.2524 6.2524 7.0614 5.7524 7.3402 5.1646 8.3347 4.1701 2.5878 2 4.7758 5.1743 7.3305 7.729 5.1743 4.7758 7.729 7.3305 6.6509 5.8539 5.7 6.7829 7.5111 5.4168 8.3995 8.9513 8.2699 2.7587 2.0305 1.4984 1.6356 2.5016 -0.2094 0.0996 -2.6739 -0.9514 1.3784 -1.1604 1.8784 1.8784 2.8784 2.8784 3.3784 0.3784 -0.2094 -1.1604 -1.9694 -1.9694 -1.8649 -1.8649 -2.5694 -3.3784 1.9861 1.2958 1.2958 1.9861 3.461 2.7708 2.7708 3.461 3.8534 3.8534 0.6599 -2.2412 -2.5654 -2.5358 -2.4815 -1.8001 -1.2483 -1.9734 -2.2976 -3.014 -3.88 -3.7428 3 12 5 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 405 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07330004000000000000000000000000001600000002C0000000000000000000000001E04000000000800E5C006820803000408880021D2580000000040021000000088004000440200A0201600000006008020401000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (2Z)-2-[3-ethyl-4-oxo-5-(1-piperidyl)thiazolidin-2-ylidene]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z)-2-[3-ethyl-4-oxo-5-(1-piperidinyl)-2-thiazolidinylidene]acetic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (2<I>Z</I>)-2-(3-ethyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (2Z)-2-(3-ethyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (2Z)-2-(3-ethyl-4-oxidanylidene-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z)-2-(3-ethyl-4-keto-5-piperidino-thiazolidin-2-ylidene)acetic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H22N2O3S/c1-3-16-11(10-12(17)19-4-2)20-14(13(16)18)15-8-6-5-7-9-15/h10,14H,3-9H2,1-2H3/b11-10- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UAXYBJSAPFTPNB-KHPPLWFESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.13511374 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H22N2O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.40 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1C(=CC(=O)OCC)SC(C1=O)N2CCCCC2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1/C(=C/C(=O)OCC)/SC(C1=O)N2CCCCC2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 75.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.13511374 20 1 0 1 1 1 0 0 1 -1