9486981 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 16 8 8 7 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 1 1 1 1 2 3 3 4 4 4 5 5 6 7 7 7 9 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 23 23 24 25 26 26 26 8 10 9 20 26 7 8 9 8 14 27 12 28 29 10 11 13 30 31 32 33 16 17 15 18 19 21 20 34 22 35 23 36 24 37 25 38 39 40 25 41 24 42 44 43 27 45 46 1 1 2 1 1 1 1 1 2 1 3 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 10 1 9 11 13 30 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 7.2437 5.6915 3.732 7.4128 8.9073 2 7.8195 7.9128 6.4347 6.3301 5.4641 7.2318 5.4641 9.4951 10.4896 4.5981 6.3301 9.0884 11.0774 4.5981 10.8964 6.3301 9.6762 10.6707 5.4641 3.732 2.866 8.3335 8.2502 4.9272 7.7334 6.8673 6.7302 4.0611 6.8671 8.4718 11.694 10.33 11.1485 11.4628 6.8671 9.424 5.4641 11.0351 3.9441 4.3426 0.8808 2.9512 -2.2125 2.4899 1.5194 -4.2125 3.4035 1.6239 2.282 1.2875 0.7875 4.2125 -0.2125 2.3284 2.2239 -0.7125 -0.7125 3.2419 3.0329 -1.7125 1.3103 -1.7125 4.051 3.9464 -2.2125 -3.2125 -3.7125 3.0568 3.8495 1.0975 4.5769 4.7141 3.8481 -0.4025 -0.4025 3.3068 2.9681 1.0582 0.7439 1.5625 -2.0225 4.6174 -2.8325 4.448 -3.7951 -3.1048 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 14 15 16 17 18 19 20 22 23 16 17 15 18 19 20 22 23 24 25 25 24 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 651 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000400000000000000000000000000160000000306000000000000000014000001E04000000000C0CE1D80633C683000408B806255274008218016022100988000E6CC80C262284B99B823820E4C61188E98790C0100E00000100000200000000020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[(Z)-[3-ethyl-2-(o-tolylimino)-4-oxo-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[(Z)-[3-ethyl-2-(2-methylphenyl)imino-4-oxo-5-thiazolidinylidene]methyl]phenoxy]acetonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[(<I>Z</I>)-[3-ethyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[(Z)-[3-ethyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[(Z)-[3-ethyl-2-(2-methylphenyl)imino-4-oxidanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[(Z)-[3-ethyl-4-keto-2-(o-tolylimino)thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H19N3O2S/c1-3-24-20(25)19(14-16-8-6-9-17(13-16)26-12-11-22)27-21(24)23-18-10-5-4-7-15(18)2/h4-10,13-14H,3,12H2,1-2H3/b19-14-,23-21? InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XOIWXIVJSJRUAM-VXMHBOQLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 377.11979803 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H19N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 377.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C(=O)C(=CC2=CC(=CC=C2)OCC#N)SC1=NC3=CC=CC=C3C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C(=O)/C(=C/C2=CC(=CC=C2)OCC#N)/SC1=NC3=CC=CC=C3C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 377.11979803 27 0 0 0 1 1 0 0 1 -1