57412038 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 16 8 8 7 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 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 11 12 12 13 15 15 17 17 18 18 20 21 21 21 9 16 14 19 21 14 15 25 10 16 16 29 30 19 20 11 12 14 10 11 13 22 13 23 24 17 18 19 26 20 27 28 31 32 33 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 2 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 9.0084 5.4641 2.866 4.5981 9.0084 10.592 2 6.3301 8.0622 8.0622 7.1962 6.3301 7.1962 5.4641 3.732 9.592 3.732 2.866 2.866 2 2 7.1962 5.7932 7.1962 4.5981 4.269 2.866 1.4631 10.902 10.902 2.31 1.4631 1.69 -0.6953 0.5 2 -1 -2.3047 -1.5 0.5 -1 -1 -2 -0.5 -2 -2.5 -0.5 -0.5 -1.5 0.5 -1 1 -0.5 2.5 0.12 -2.31 -3.12 -1.62 0.81 -1.62 -0.81 -2.0369 -0.9631 3.0369 2.81 1.9631 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 7 7 8 8 9 9 10 12 15 15 17 18 9 16 10 16 19 20 11 12 10 11 13 13 17 18 19 20 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 384 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B0004000000000000000000000000001600000003C400000000000005801FC00001E04100000000C08C1DE063FD5B2C81408AC033577740083F8A9752A3948D83D3E6CD88C26F2E4F5DB84352866D41BC8E9A79899009E08000080000001001000010000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-(2-methoxy-4-pyridyl)-1,3-benzothiazole-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-(2-methoxy-4-pyridinyl)-1,3-benzothiazole-6-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-<I>N</I>-(2-methoxypyridin-4-yl)-1,3-benzothiazole-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-(2-methoxypyridin-4-yl)-1,3-benzothiazole-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-N-(2-methoxypyridin-4-yl)-1,3-benzothiazole-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-(2-methoxy-4-pyridyl)-1,3-benzothiazole-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H12N4O2S/c1-20-12-7-9(4-5-16-12)17-13(19)8-2-3-10-11(6-8)21-14(15)18-10/h2-7H,1H3,(H2,15,18)(H,16,17,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UOMNLTBYMZCQDC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.06809681 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H12N4O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=NC=CC(=C1)NC(=O)C2=CC3=C(C=C2)N=C(S3)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=NC=CC(=C1)NC(=O)C2=CC3=C(C=C2)N=C(S3)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 118 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.06809681 21 0 0 0 0 0 0 0 1 -1