23287627 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 43 44 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 27 27 27 10 12 9 26 27 7 9 10 10 16 12 21 8 28 29 13 14 11 12 15 17 30 18 31 19 32 22 23 20 33 20 34 21 35 36 37 24 38 25 39 26 40 26 41 42 43 44 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 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 33 34 35 36 37 38 39 40 41 42 43 44 4.666 4.666 6.3981 5.5321 6.3981 2.9061 6.3981 7.2641 4.666 5.5321 3.8 3.8 8.1301 7.2641 2.9061 6.3981 8.9962 8.1301 2 8.9962 2 5.5321 7.2641 5.5321 7.2641 6.3981 7.2641 6.7966 5.9996 8.1301 6.7272 2.9132 9.5331 8.1301 1.4643 9.5331 1.4643 4.9951 7.801 4.9951 7.801 6.9541 7.801 7.5741 0.75 3.75 -3.25 2.25 0.75 0.7153 2.75 2.25 2.75 1.25 2.25 1.25 2.75 1.25 2.7847 -0.25 2.25 0.75 2.2708 1.25 1.2292 -0.75 -0.75 -1.75 -1.75 -2.25 -3.75 3.225 3.225 3.37 0.94 3.4046 2.56 0.13 2.5829 0.94 0.9171 -0.44 -0.44 -2.06 -2.06 -4.2869 -4.06 -3.2131 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 4 4 6 6 8 8 9 11 11 13 14 15 16 16 17 18 19 22 23 24 25 10 12 9 10 12 21 13 14 11 12 15 17 18 19 22 23 20 20 21 24 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 542 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004000000000000000000000000000000000003C7881000000000000B1D000001E04000000000C0CC1DA063FC793081408A8023577740082D821752A3009D8313E6CD80C26FAE4FD9B8431A864C611C8E9C7B8C1000E00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzyl-2-(4-methoxyphenyl)imino-pyrido[3,2-e][1,3]thiazin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methoxyphenyl)imino-3-(phenylmethyl)-4-pyrido[3,2-e][1,3]thiazinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzyl-2-(4-methoxyphenyl)iminopyrido[3,2-e][1,3]thiazin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzyl-2-(4-methoxyphenyl)iminopyrido[3,2-e][1,3]thiazin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methoxyphenyl)imino-3-(phenylmethyl)pyrido[3,2-e][1,3]thiazin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzyl-2-(4-methoxyphenyl)imino-pyrido[3,2-e][1,3]thiazin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H17N3O2S/c1-26-17-11-9-16(10-12-17)23-21-24(14-15-6-3-2-4-7-15)20(25)18-8-5-13-22-19(18)27-21/h2-13H,14H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WHYVXRIYCASXBE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 375.10414797 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H17N3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 375.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)N=C2N(C(=O)C3=C(S2)N=CC=C3)CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)N=C2N(C(=O)C3=C(S2)N=CC=C3)CC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 375.10414797 27 0 0 0 0 0 0 0 1 -1