51378328 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 16 8 8 7 7 7 6 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 5 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 10 10 11 11 11 13 13 14 14 15 15 16 17 18 18 20 20 21 22 22 23 23 24 24 25 25 26 9 12 10 11 19 7 12 29 9 21 35 12 19 14 15 9 18 19 16 17 13 27 28 22 23 16 30 17 31 32 33 20 34 21 36 37 24 38 25 39 26 40 26 41 42 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 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 4.666 9.8622 4.666 6.3981 2.9061 5.5321 7.2641 3.8 3.8 8.9962 10.7282 5.5321 11.5942 7.2641 8.1301 8.1301 8.9962 2.9061 4.666 2 2 12.4603 11.5942 13.3263 12.4603 13.3263 10.3297 11.1267 6.3981 6.7272 8.1301 8.1301 9.5331 2.9132 2.9132 1.4643 1.4643 12.4603 11.0573 13.8632 12.4603 13.8632 -1.4227 0.5773 1.5773 -1.4227 -1.4574 0.0773 -0.9227 0.0773 -0.9227 0.0773 0.0773 -0.9227 0.5773 0.0773 -1.4227 0.5773 -0.9227 0.612 0.5773 0.0981 -0.9435 0.0773 1.5773 0.5773 2.0773 1.5773 -0.3976 -0.3976 -2.0427 0.3873 -2.0427 1.1973 -1.2327 1.2319 -2.0773 0.4102 -1.2556 -0.5427 1.8873 0.2673 2.6973 1.8873 8 8 8 8 8 8 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 8 8 8 10 10 13 13 14 15 18 20 22 23 24 25 9 12 9 21 12 19 14 15 9 18 19 16 17 22 23 16 17 20 21 24 25 26 26 1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 513 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30004000000000000000000000000000000000003C608100000000000081D000001E04100000000C0CE1DA063DC792C99408A8023577740082DA21752A3009D9B13E6CD80C26FAE4FD9B8639A8E4D011C8E9C7B8C1200E00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-benzyloxyanilino)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-phenylmethoxyanilino)-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-phenylmethoxyanilino)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-phenylmethoxyanilino)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-phenylmethoxyphenyl)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-(4-benzoxyanilino)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/C20H15N3O2S/c24-18-17-7-4-12-21-19(17)26-20(23-18)22-15-8-10-16(11-9-15)25-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,22,23,24)/p+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZKBCZWVZUYRBJL-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.09632294 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H16N3O2S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)COC2=CC=C(C=C2)NC3=NC(=O)C4=C(S3)[NH+]=CC=C4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)COC2=CC=C(C=C2)NC3=NC(=O)C4=C(S3)[NH+]=CC=C4 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 2021.05.07 362.09632294 26 0 0 0 0 0 0 0 1 -1