51258051 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 16 8 8 8 8 7 7 7 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 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 16 16 16 18 19 21 21 21 22 22 22 17 19 13 21 14 22 15 20 15 17 28 12 17 20 36 37 10 11 15 14 23 13 24 16 19 18 18 20 25 26 27 29 30 31 32 33 34 35 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 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 5.4071 2 5.4641 2.866 4.9116 4.5981 3.7891 3.3292 3.732 4.5981 2.866 4.0981 2.866 4.5981 3.732 3.5103 4.5981 3.732 5.0981 3.917 2 5.4641 5.135 2.3291 2.9963 3.0796 3.732 5.135 5.4625 1.38 2 2.62 4.8441 5.4641 6.0841 3.5814 2.7126 1.0194 -4.0684 -4.0684 -0.5684 3.7975 -0.5684 1.0194 4.502 -2.0684 -2.5684 -2.5684 1.9704 -3.5684 -3.5684 -1.0684 2.7795 0.4316 -4.0684 1.9704 3.693 -5.0684 -5.0684 -2.2584 -2.2584 3.1262 2.3335 -4.6884 -0.8784 2.472 -5.0684 -5.6884 -5.0684 -5.0684 -5.6884 -5.0684 5.0684 4.4372 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 9 9 10 11 12 13 14 17 19 12 17 10 11 14 13 19 18 18 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 398 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 2 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 00000371C073380040000000000000000000000000016000000030000000000000000001C000001E04100000000C0C85DE02B39792C81408AC032572740082F8A9652A39018815362CC88C273AA4FD1B8431286DD11708A9A7BAE81C8E00000108000000000000021000000000000000000000 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]-3,5-dimethoxy-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]-3,5-dimethoxybenzamide 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]-3,5-dimethoxybenzamide 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]-3,5-dimethoxybenzamide 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]-3,5-dimethoxy-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]-3,5-dimethoxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H15N3O4S/c1-20-10-3-8(4-11(6-10)21-2)13(19)17-14-16-9(7-22-14)5-12(15)18/h3-4,6-7H,5H2,1-2H3,(H2,15,18)(H,16,17,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BTJPARCWPMXWCW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.07832714 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H15N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC(=C1)C(=O)NC2=NC(=CS2)CC(=O)N)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC(=C1)C(=O)NC2=NC(=CS2)CC(=O)N)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 132 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.07832714 22 0 0 0 0 0 0 0 1 -1