3241407 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 16 16 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 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 12 12 13 14 14 15 15 16 17 18 18 18 19 20 20 20 21 21 21 8 10 11 13 16 21 19 10 11 23 9 10 11 12 9 14 15 13 18 19 16 22 17 24 17 25 26 27 28 20 29 30 31 32 33 34 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 2 1 1 2 1 2 1 1 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 6.4103 9.4884 2.866 10.7144 7.9939 6.4103 8.0872 5.4641 5.4641 6.9939 8.4939 8.8303 9.6964 4.5981 4.5981 3.732 3.732 8.7258 10.6099 11.4189 2 4.5981 8.3039 4.5981 3.1951 8.1092 8.661 9.3424 11.7834 11.9205 11.0545 1.69 1.4631 2.31 2.0263 0.2511 2.2216 -2.1284 1.2216 0.4169 -0.558 1.7216 0.7216 1.2216 0.3556 -1.2271 -0.7271 2.2216 0.2216 1.7216 0.7216 -2.2216 -1.1338 -0.546 1.7216 2.8416 1.7586 -0.3984 0.4116 -2.1568 -2.8382 -2.2864 -1.0476 -0.1816 -0.0445 2.2586 1.4116 1.1847 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 6 6 7 7 8 8 9 12 14 15 16 8 10 11 13 9 10 11 12 9 14 15 13 16 17 17 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 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0733000600000000000000000000000000162C0000030000000000000005801FC00001E0410000000080C81D60233D7B2C81408AC01A472640083F8A9652A3949983D366CD88C26BAE4B19B8431A86CC01348E967B040000000400004000001000080000800000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-thiazol-5-yl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-5-thiazolyl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-1,3-thiazol-5-yl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-1,3-thiazol-5-yl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-1,3-thiazol-5-yl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-thiazol-5-yl]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H13N3O2S2/c1-7-12(8(2)18)21-13(15-7)17-14-16-10-5-4-9(19-3)6-11(10)20-14/h4-6H,1-3H3,(H,15,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HNZGQEGSNWJQGB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.04491901 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H13N3O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=N1)NC2=NC3=C(S2)C=C(C=C3)OC)C(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=N1)NC2=NC3=C(S2)C=C(C=C3)OC)C(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 121 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.04491901 21 0 0 0 0 0 0 0 1 -1