23287618 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 16 8 8 7 7 7 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 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 10 10 11 11 12 12 12 14 14 15 15 18 18 19 19 20 20 21 22 22 23 23 23 9 13 16 23 17 7 8 9 9 17 13 21 10 11 18 24 25 14 26 15 27 13 17 19 16 28 16 29 22 30 20 31 21 32 33 34 35 36 37 38 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 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 35 36 37 38 4.666 9.8622 4.666 6.3981 5.5321 2.9061 7.2641 6.3981 5.5321 8.1301 7.2641 3.8 3.8 8.9962 8.1301 8.9962 4.666 7.2641 2.9061 2 2 7.2641 10.7282 5.7875 6.186 8.1301 6.7272 9.5331 8.1301 7.801 2.9132 1.4643 1.4643 6.7272 7.801 10.4182 11.2651 11.0382 -0.25 1.75 2.75 -0.25 1.25 -0.2847 0.25 -1.25 0.25 -0.25 1.25 1.25 0.25 0.25 1.75 1.25 1.75 -1.75 1.7847 1.2708 0.2292 -2.75 1.25 -1.1423 -1.8326 -0.87 1.56 -0.06 2.37 -1.44 2.4046 1.5829 -0.0829 -3.06 -3.06 0.7131 0.94 1.7869 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 10 11 12 12 12 14 15 19 20 9 13 9 17 13 21 10 11 14 15 13 17 19 16 16 20 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 475 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B30004000000000000000000000000000000000003C408000000000000081C000001E04000000000C0CC1DA063FC793081408A8023577740082D821752A3009D8313E6CD80C26FAE4FD9B8431A864C011C8E9C7B841000C00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(N-allyl-4-methoxy-anilino)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-methoxy-N-prop-2-enylanilino)-4-pyrido[3,2-e][1,3]thiazinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methoxy-<I>N</I>-prop-2-enylanilino)pyrido[3,2-e][1,3]thiazin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methoxy-N-prop-2-enylanilino)pyrido[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)-prop-2-enyl-amino]pyrido[3,2-e][1,3]thiazin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(N-allyl-4-methoxy-anilino)pyrido[3,2-e][1,3]thiazin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H15N3O2S/c1-3-11-20(12-6-8-13(22-2)9-7-12)17-19-15(21)14-5-4-10-18-16(14)23-17/h3-10H,1,11H2,2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OWJBLFXCAOZXRV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.08849790 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H15N3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)N(CC=C)C2=NC(=O)C3=C(S2)N=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)N(CC=C)C2=NC(=O)C3=C(S2)N=CC=C3 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 2021.10.14 325.08849790 23 0 0 0 0 0 0 0 1 -1