27565829 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 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 5 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 9 9 11 11 13 13 14 14 15 15 16 17 17 18 19 20 20 20 8 10 17 20 12 9 10 21 8 16 23 10 12 8 11 12 13 14 15 22 18 24 19 25 16 26 27 18 19 28 29 30 31 32 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 2 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 4.666 9.8622 4.666 6.3981 2.9061 5.5321 3.8 3.8 7.2641 5.5321 2.9061 4.666 7.2641 8.1301 2 2 8.9962 8.1301 8.9962 10.7282 6.3981 2.9132 2.9132 6.7272 8.1301 1.4643 1.4643 8.1301 9.5331 10.4182 11.2651 11.0382 -1.1727 0.8273 1.8273 -1.1727 -1.2074 0.3273 0.3273 -0.6727 -0.6727 -0.6727 0.862 0.8273 0.3273 -1.1727 0.3481 -0.6935 0.3273 0.8273 -0.6727 0.3273 -1.7927 1.4819 -1.8273 0.6373 -1.7927 0.6602 -1.0056 1.4473 -0.9827 -0.2096 0.0173 0.8642 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 7 7 7 9 9 11 13 14 15 17 17 8 10 8 16 10 12 8 11 12 13 14 15 18 19 16 18 19 1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 394 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07330004000000000000000000000000000000000003C408000000000000081C000001E04100000000C0CC1DA063FC792C99408A8023577740082DA21752A3009D9B13E6CD80C26FAE4FD9B8431A864D011C8E9C7B841000C00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-methoxyanilino)pyrido[3,2-e][1,3]thiazin-8-ium-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-methoxyanilino)-4-pyrido[3,2-e][1,3]thiazin-8-iumone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-methoxyanilino)pyrido[3,2-e][1,3]thiazin-8-ium-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-methoxyanilino)pyrido[3,2-e][1,3]thiazin-8-ium-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-methoxyphenyl)amino]pyrido[3,2-e][1,3]thiazin-8-ium-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(p-anisidino)pyrido[3,2-e][1,3]thiazin-8-ium-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H11N3O2S/c1-19-10-6-4-9(5-7-10)16-14-17-12(18)11-3-2-8-15-13(11)20-14/h2-8H,1H3,(H,16,17,18)/p+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DFYPPBIWMSRVCM-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.06502281 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H12N3O2S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.33 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=C(C=C1)NC2=NC(=O)C3=C(S2)[NH+]=CC=C3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=C(C=C1)NC2=NC(=O)C3=C(S2)[NH+]=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 90.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.06502281 20 0 0 0 0 0 0 0 1 -1