4085598 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 17 17 17 17 16 8 7 7 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 2 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 23 24 24 16 20 23 25 11 14 12 9 11 12 10 11 10 26 27 28 29 13 16 17 15 30 31 18 19 21 20 32 23 33 24 34 22 22 35 36 25 25 37 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 2 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 2 5.4641 10.059 9.6432 5.7195 2.866 4.5981 6.1808 4.7026 5.6808 5.5116 3.732 3.732 6.6706 7.4137 2.866 4.5981 8.3648 7.2058 4.5981 2.866 3.732 9.1079 7.949 8.9 4.6378 4.0826 6.2472 5.4892 6.3795 7.1592 5.135 8.4937 6.6162 2.3291 3.732 7.8201 -0.3512 -2.3512 0.1751 2.1314 -0.2361 1.1488 1.1488 1.4852 2.1433 2.3512 0.742 0.6488 -0.3512 -0.5451 0.124 -0.8512 -0.8512 -0.185 1.1022 -1.8512 -1.8512 -2.3512 0.4841 1.7713 1.4623 2.7599 2.1433 2.6034 2.9409 -1.0926 -0.9268 -0.5412 -0.7915 1.2938 -2.1612 -2.9712 2.3777 8 8 8 8 8 8 8 8 8 8 8 8 13 13 15 15 16 17 18 19 20 21 23 24 16 17 18 19 21 20 23 24 22 22 25 25 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 521 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 0 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C07B2000470000000000000000000000000100000000306000000000000000014000001E06000000000C02C5D824B10083000008A80221523400821001640510098A410806C8086032A19F11942108608600888D871888008E04001020000100040800204000020008000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 (2,5-dichlorophenyl)-[2-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 (2,5-dichlorophenyl)-[2-[(3,4-dichlorophenyl)methylthio]-4,5-dihydroimidazol-1-yl]methanone IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 (2,5-dichlorophenyl)-[2-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 [2,5-bis(chloranyl)phenyl]-[2-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 [2-[(3,4-dichlorobenzyl)thio]-2-imidazolin-1-yl]-(2,5-dichlorophenyl)methanone InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C17H12Cl4N2OS/c18-11-2-4-13(19)12(8-11)16(24)23-6-5-22-17(23)25-9-10-1-3-14(20)15(21)7-10/h1-4,7-8H,5-6,9H2 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 BRKSTOPDQFKJNS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 5.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 433.939495 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C17H12Cl4N2OS Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 434.16698 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1CN(C(=N1)SCC2=CC(=C(C=C2)Cl)Cl)C(=O)C3=C(C=CC(=C3)Cl)Cl SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1CN(C(=N1)SCC2=CC(=C(C=C2)Cl)Cl)C(=O)C3=C(C=CC(=C3)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 58 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 431.942445 25 0 0 0 0 0 0 0 1 1