5663297 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 8 8 8 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 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 15 16 16 17 17 18 18 19 19 20 20 22 22 23 23 24 24 24 25 26 28 28 28 29 29 29 30 30 30 13 12 21 29 14 27 28 27 10 12 13 13 14 34 15 18 35 16 17 12 14 15 31 19 32 20 33 22 23 21 36 21 37 25 38 26 39 25 26 27 40 41 30 42 43 44 45 46 47 48 49 2 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 11 12 14 15 9 31 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 12.3923 8.9282 10.6603 10.6603 3.732 4.5981 10.6603 11.5263 8.0622 10.6603 9.7942 9.7942 11.5263 10.6603 8.9282 11.5263 9.7942 7.1962 11.5263 9.7942 10.6603 7.1962 6.3301 5.4641 6.3301 5.4641 4.5981 2.866 11.5263 2 8.9282 12.0632 9.2573 12.0632 8.0622 12.0632 9.2573 7.7331 6.3301 6.3301 4.9272 3.2646 2.4675 11.2163 12.0632 11.8363 1.69 1.4631 2.31 0 0 -4 3 3 4.5 0 1.5 1.5 -1 1.5 0.5 0.5 2 2 -1.5 -1.5 2 -2.5 -2.5 -3 3 1.5 3 3.5 2 3.5 3.5 -4.5 3 2.62 -1.19 -1.19 1.81 0.88 -2.81 -2.81 3.31 0.88 4.12 1.69 3.975 3.975 -5.0369 -4.81 -3.9631 3.5369 2.69 2.4631 8 8 8 8 8 8 8 8 8 8 8 8 10 10 16 17 18 18 19 20 22 23 24 24 16 17 19 20 22 23 21 21 25 26 25 26 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 709 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B38004000000000000000000000000000000000003C6080000000000000014000001E04100000000C0CE1980633CE83C004008C0225D658008208002522090888810E6CC88C263ACCF59B8631286CD513C8E9E7B8D9239E08400000000000001080000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-[[(Z)-[1-(4-methoxyphenyl)-4,6-dioxo-2-thioxo-hexahydropyrimidin-5-ylidene]methyl]amino]benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[(Z)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]amino]benzoic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-[[(<I>Z</I>)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]amino]benzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-[[(Z)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]amino]benzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-[[(Z)-[1-(4-methoxyphenyl)-4,6-bis(oxidanylidene)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]amino]benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[(Z)-[4,6-diketo-1-(4-methoxyphenyl)-2-thioxo-hexahydropyrimidin-5-ylidene]methyl]amino]benzoic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H19N3O5S/c1-3-29-20(27)13-4-6-14(7-5-13)22-12-17-18(25)23-21(30)24(19(17)26)15-8-10-16(28-2)11-9-15/h4-12,22H,3H2,1-2H3,(H,23,25,30)/b17-12- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XNFHVYURNLMVGC-ATVHPVEESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.10454189 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H19N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1=CC=C(C=C1)NC=C2C(=O)NC(=S)N(C2=O)C3=CC=C(C=C3)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1=CC=C(C=C1)N/C=C\2/C(=O)NC(=S)N(C2=O)C3=CC=C(C=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 129 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.10454189 30 0 0 0 1 1 0 0 1 -1