52612888 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 16 8 8 8 7 7 7 7 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 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 15 15 16 17 17 18 18 20 20 21 21 22 22 24 24 24 25 27 27 27 19 25 23 27 14 26 9 11 28 14 19 35 19 20 26 44 45 10 12 13 14 17 18 15 29 16 30 16 31 34 21 32 22 33 24 25 23 38 23 39 26 36 37 40 41 42 43 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 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 9.7372 2.866 7.1962 9.2417 6.3301 8.9282 8.1192 7.6594 7.1962 8.0622 5.4641 7.1962 8.9282 8.0622 8.0622 8.9282 5.4641 4.5981 8.9282 8.4282 4.5981 3.732 3.732 7.8404 9.4282 8.2472 2 6.3301 6.6592 9.4651 8.0622 6.001 4.5981 9.4651 9.4651 7.3264 7.4097 4.5981 3.1951 9.7926 2.31 1.4631 1.69 7.9116 7.0428 0.5194 -4.5684 -1.0684 3.2975 -2.5684 -1.0684 0.5194 4.002 -3.0684 -2.5684 -3.0684 -4.0684 -3.0684 -1.5684 -4.5684 -4.0684 -4.0684 -2.5684 -0.0684 1.4704 -4.5684 -3.0684 -4.0684 2.2795 1.4704 3.193 -4.0684 -1.9484 -4.3784 -2.7584 -5.1884 -4.3784 -1.9484 -4.3784 -1.3784 2.6262 1.8335 -5.1884 -2.7584 1.972 -3.5315 -3.7584 -4.6053 4.5684 3.9372 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 9 9 10 11 11 12 13 15 17 18 20 21 22 19 25 19 20 10 12 13 17 18 15 16 16 21 22 25 23 23 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 513 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB00040000000000000000000000000016000000030600000000000000001D000001E04100000000C0C85DE02B3D792C81408AC032572740082F8A9652A39098815366CC88C267AE4FD9B8431A86CD113C8E9E7B8C8008E00400000000200000080000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(2-amino-2-oxo-ethyl)thiazol-2-yl]-2-(4-methoxyanilino)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(2-amino-2-oxoethyl)-2-thiazolyl]-2-(4-methoxyanilino)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-(4-methoxyanilino)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-(4-methoxyanilino)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(2-azanyl-2-oxidanylidene-ethyl)-1,3-thiazol-2-yl]-2-[(4-methoxyphenyl)amino]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(2-amino-2-keto-ethyl)thiazol-2-yl]-2-(p-anisidino)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H18N4O3S/c1-26-14-8-6-12(7-9-14)21-16-5-3-2-4-15(16)18(25)23-19-22-13(11-27-19)10-17(20)24/h2-9,11,21H,10H2,1H3,(H2,20,24)(H,22,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XSPGMHMYTUNMKH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.10996162 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H18N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)NC2=CC=CC=C2C(=O)NC3=NC(=CS3)CC(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)NC2=CC=CC=C2C(=O)NC3=NC(=CS3)CC(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 135 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.10996162 27 0 0 0 0 0 0 0 1 -1