25162690 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 16 8 8 8 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 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 9 9 11 11 13 13 14 14 14 14 15 15 16 16 17 17 18 19 19 19 21 21 22 23 23 24 24 25 25 26 26 27 10 18 13 20 12 20 8 12 30 10 11 10 12 28 29 9 16 17 19 13 18 31 32 15 20 33 34 23 24 21 35 22 36 37 38 39 40 22 41 42 25 43 26 44 27 45 27 46 47 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 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 6.3776 7.948 5.4641 7.767 3.732 5.5686 4.5981 3.732 2.866 5.4641 6.5468 4.5981 6.9535 9.3493 9.756 4.5981 2.866 7.0468 2 8.3548 4.5981 3.732 10.7506 9.1682 11.1573 9.575 10.5695 4.386 3.9875 3.1951 6.9968 6.3519 9.3061 9.9509 5.135 2.3291 7.6634 2.31 1.4631 1.69 5.135 3.732 11.115 8.5516 11.7739 9.2106 10.8217 -0.8963 1.7309 -2.4896 3.4535 -2.4896 0.5049 -0.9896 -3.4896 -3.9896 -0.4896 0.7128 -1.9896 1.6264 2.749 3.6625 -3.9896 -4.9896 -0.1532 -3.4896 2.6444 -4.9896 -5.4896 3.767 4.4715 4.6806 5.3851 5.4896 -0.407 -1.0973 -2.1796 2.2449 1.7764 2.1305 2.599 -3.6796 -5.2996 -0.218 -2.9527 -3.1796 -4.0265 -5.2996 -6.1096 3.2655 4.4067 4.7454 5.8867 6.056 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 8 8 9 11 15 15 16 17 21 23 24 25 26 10 18 10 11 9 16 17 18 23 24 21 22 22 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 496 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B300040000000000000000000000000016000000030600000000000000001D000001E04100000000C08A5DE02B2C992C81408AC0325F25C0482F0A0610A38088815306C880A243AE0F59987200864D401F8E80798C8A08E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[2-(2-methylanilino)-2-oxo-ethyl]thiazol-4-yl]methyl 2-phenylacetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenylacetic acid [2-[2-(2-methylanilino)-2-oxoethyl]-4-thiazolyl]methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-phenylacetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-phenylacetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[2-[(2-methylphenyl)amino]-2-oxidanylidene-ethyl]-1,3-thiazol-4-yl]methyl 2-phenylethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenylacetic acid [2-[2-keto-2-(o-toluidino)ethyl]thiazol-4-yl]methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H20N2O3S/c1-15-7-5-6-10-18(15)23-19(24)12-20-22-17(14-27-20)13-26-21(25)11-16-8-3-2-4-9-16/h2-10,14H,11-13H2,1H3,(H,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XXPZURHUKKFNHR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.11946368 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H20N2O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CC=C1NC(=O)CC2=NC(=CS2)COC(=O)CC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CC=C1NC(=O)CC2=NC(=CS2)COC(=O)CC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.11946368 27 0 0 0 0 0 0 0 1 -1