49778325 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 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 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 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 18 18 19 19 21 23 24 25 25 26 26 27 27 28 24 22 23 20 13 20 41 20 22 44 21 22 18 47 48 9 10 11 12 13 14 29 30 31 32 33 34 35 36 37 15 16 38 17 39 17 40 42 19 21 43 24 25 23 45 26 27 46 28 49 28 50 51 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 18 7 19 21 43 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 10.8964 6.4347 6.3301 4.5981 5.4641 7.2437 9.3141 2.866 3.732 2 2.366 3.366 4.5981 3.732 5.4641 4.5981 5.4641 8.9073 9.4951 5.4641 7.9128 6.3301 7.4128 10.4896 9.0884 11.0774 9.6762 10.6707 2.31 1.4631 1.69 1.8291 2.056 2.903 3.903 3.676 2.8291 3.1951 6.001 4.5981 4.0611 6.001 8.5429 4.9272 7.665 8.4718 8.9496 9.9307 11.694 9.424 11.0351 1.1411 2.1128 -0.8817 -0.8817 0.6183 0.7115 0.4366 -1.8817 -2.3817 -1.3817 -2.7478 -1.0157 -1.8817 -3.3817 -2.3817 -3.8817 -3.3817 1.3502 2.1592 -0.3817 1.4547 1.1183 2.3207 2.0546 3.0727 2.8637 3.8817 3.7772 -0.8448 -1.0717 -1.9187 -2.4378 -3.2847 -3.0578 -1.3257 -0.4788 -0.7057 -3.6917 -2.0717 -4.5017 -0.5717 -3.6917 0.8486 0.9283 2.8871 3.1375 -0.065 0.3718 2.7988 4.4481 4.2788 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 2 2 6 6 9 9 13 14 15 16 18 19 19 21 24 25 26 27 22 23 21 22 13 14 15 16 17 17 7 24 25 23 26 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 529 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA00044000000000000000000000000016000000030600000000000000001D000001E06100000000E2AC55E24B3D192C81008AC032462740082F0A9610F39098894306688886022E1939194200868950248C8271080C00F80000000000300000000000000060000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[amino-(2-chlorophenyl)methyl]thiazol-2-yl]-3-(2-tert-butylphenyl)urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[amino-(2-chlorophenyl)methyl]-2-thiazolyl]-3-(2-tert-butylphenyl)urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-<I>tert</I>-butylphenyl)urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-tert-butylphenyl)urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[azanyl-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-tert-butylphenyl)urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[amino-(2-chlorophenyl)methyl]thiazol-2-yl]-3-(2-tert-butylphenyl)urea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H23ClN4OS/c1-21(2,3)14-9-5-7-11-16(14)24-19(27)26-20-25-17(12-28-20)18(23)13-8-4-6-10-15(13)22/h4-12,18H,23H2,1-3H3,(H2,24,25,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SPYXZHMPXOLZJI-UHFFFAOYSA-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 2021.05.07 414.1281102 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H23ClN4OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 415.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)C1=CC=CC=C1NC(=O)NC2=NC(=CS2)C(C3=CC=CC=C3Cl)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)C1=CC=CC=C1NC(=O)NC2=NC(=CS2)C(C3=CC=CC=C3Cl)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 2021.05.07 414.1281102 28 1 0 1 0 0 0 0 1 -1