49792836 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 17 16 8 7 7 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 6 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 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 16 16 16 17 18 18 19 19 20 20 22 22 23 23 25 25 26 26 27 27 28 29 29 30 30 31 21 14 15 24 8 35 36 10 15 15 24 42 17 24 43 9 10 32 11 33 34 14 12 13 18 37 19 38 39 17 20 22 23 21 40 21 41 25 26 27 44 28 45 29 46 30 47 28 48 49 31 50 31 51 52 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 8 4 9 10 32 3 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 14.3392 7.3007 7.1962 10.1801 8.1097 6.3301 5.4641 9.7734 10.3611 8.7788 11.3557 11.7624 11.9434 8.2788 7.1962 4.5981 5.4641 12.7569 12.938 3.732 13.3447 4.5981 6.3301 6.3301 3.732 2.866 5.4641 6.3301 2.866 2 2 10.39 10.532 9.8039 9.8157 10.7967 11.398 11.6913 8.531 13.0091 13.3024 5.7932 4.9272 4.0611 6.8671 4.269 2.866 5.4641 6.8671 2.866 1.4631 1.4631 2.2501 2.6218 -0.3727 0.9456 1.2206 1.1273 -0.3727 1.8592 2.6682 1.9637 2.5637 1.6501 3.3727 2.8297 1.6273 -1.8727 -1.3727 1.5456 3.2682 -1.3727 2.3546 -2.8727 -1.8727 0.1273 -0.3727 -1.8727 -3.3727 -2.8727 0.1273 -1.3727 -0.3727 1.7944 3.2642 2.94 0.4441 0.8808 1.1485 3.9391 3.3961 0.9792 3.7698 1.4373 -0.0627 -3.1827 -1.5627 -0.0627 -2.4927 -3.9927 -3.1827 0.7473 -1.6827 -0.0627 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 8 10 11 11 12 13 16 16 17 18 19 20 20 22 23 25 26 27 29 30 14 15 10 15 4 14 12 13 18 19 17 22 23 21 21 25 26 27 28 29 30 28 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 568 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0004400000000000000000000000001600000003060C000000000000001D400001E06100000000C2AC55E24B1D192C81008AC032462740082F0A9610F39098894306688886022E1939194200868950248C8271080C00E84000000000200000800000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[1-amino-2-(4-chlorophenyl)ethyl]thiazol-2-yl]-3-(2-phenylphenyl)urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[1-amino-2-(4-chlorophenyl)ethyl]-2-thiazolyl]-3-(2-phenylphenyl)urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[1-amino-2-(4-chlorophenyl)ethyl]-1,3-thiazol-2-yl]-3-(2-phenylphenyl)urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[1-amino-2-(4-chlorophenyl)ethyl]-1,3-thiazol-2-yl]-3-(2-phenylphenyl)urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[1-azanyl-2-(4-chlorophenyl)ethyl]-1,3-thiazol-2-yl]-3-(2-phenylphenyl)urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[1-amino-2-(4-chlorophenyl)ethyl]thiazol-2-yl]-3-(2-phenylphenyl)urea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H21ClN4OS/c25-18-12-10-16(11-13-18)14-20(26)22-15-31-24(28-22)29-23(30)27-21-9-5-4-8-19(21)17-6-2-1-3-7-17/h1-13,15,20H,14,26H2,(H2,27,28,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RKMFZHDUEWMPDC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.1124602 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H21ClN4OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 449.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=CC=CC=C2NC(=O)NC3=NC(=CS3)C(CC4=CC=C(C=C4)Cl)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=CC=CC=C2NC(=O)NC3=NC(=CS3)C(CC4=CC=C(C=C4)Cl)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.1124602 31 1 0 1 0 0 0 0 1 -1