24979198 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 1 1 1 1 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 7 7 7 8 8 8 9 9 10 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 9 11 6 14 10 7 10 11 11 18 13 8 24 25 9 26 27 28 29 12 13 14 15 16 17 30 31 32 33 34 35 36 37 19 20 21 38 22 39 23 40 23 41 42 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 5.8046 2.9898 5.8046 4.9385 6.6706 2.4898 4.0725 4.0725 4.9385 4.9385 5.8046 4.0725 3.159 3.968 2.9511 4.7111 2 7.5366 8.4026 7.5366 9.2687 8.4026 9.2687 3.4619 3.8605 3.8605 3.4619 5.3371 4.54 3.5707 3.0373 4.2963 5.1719 5.126 2.1916 1.4103 1.8084 8.4026 6.9997 9.8056 8.4026 9.8056 2.0818 -2.1206 -0.9182 0.5818 0.5818 -1.2546 1.0818 2.0818 2.5818 -0.4182 1.0818 -0.9182 -0.5114 -1.9127 0.4667 -2.5818 0.7757 1.0818 0.5818 2.0818 1.0818 2.5818 2.0818 1.1895 0.4992 2.6644 1.9742 3.0568 3.0568 0.4883 1.0807 -3.0426 -2.9967 -2.1211 1.3654 0.9673 0.1861 -0.0382 2.3918 0.7718 3.2018 2.3918 8 8 8 8 8 8 8 8 8 8 8 2 2 6 12 12 18 18 19 20 21 22 6 14 13 13 14 19 20 21 22 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 451 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371E07B30004000000000000000000000000001600000003C400000000000000001C000001E04040000000C0CC5DE04B3C493100008A903A57276008210016422102998213C6CDA08263EA8D9938431C866A61888C9479800000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3-ethyl-5-methyl-isoxazol-4-yl)-(2-phenylimino-1,3-thiazinan-3-yl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3-ethyl-5-methyl-4-isoxazolyl)-(2-phenylimino-1,3-thiazinan-3-yl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3-ethyl-5-methyl-1,2-oxazol-4-yl)-(2-phenylimino-1,3-thiazinan-3-yl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3-ethyl-5-methyl-1,2-oxazol-4-yl)-(2-phenylimino-1,3-thiazinan-3-yl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3-ethyl-5-methyl-1,2-oxazol-4-yl)-(2-phenylimino-1,3-thiazinan-3-yl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3-ethyl-5-methyl-isoxazol-4-yl)-(2-phenylimino-1,3-thiazinan-3-yl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H19N3O2S/c1-3-14-15(12(2)22-19-14)16(21)20-10-7-11-23-17(20)18-13-8-5-4-6-9-13/h4-6,8-9H,3,7,10-11H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WRWRCKRNJCKNRG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.11979803 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H19N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=NOC(=C1C(=O)N2CCCSC2=NC3=CC=CC=C3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=NOC(=C1C(=O)N2CCCSC2=NC3=CC=CC=C3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 84 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.11979803 23 0 0 0 0 0 0 0 1 -1