71296123 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 16 8 7 7 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 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 6 11 13 5 11 12 11 33 6 7 21 8 22 9 23 24 10 25 26 10 27 28 29 30 13 31 32 14 15 16 17 34 18 35 19 36 19 37 20 38 39 40 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 5 3 6 7 21 3 1 6 1 5 8 22 3 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 4.6783 6.6353 4.6783 6.2619 3.732 3.732 2.866 2.866 2 2 5.2619 4.9889 5.9674 6.2781 5.6103 7.2566 5.9209 7.5673 6.8994 7.2101 3.7977 3.7977 3.2646 2.4675 2.4675 3.2646 1.788 1.3894 1.3894 1.788 4.9684 4.3751 6.5719 5.0036 7.6707 5.5069 8.1739 7.7994 7.4027 6.6208 -3.1865 -1.1646 -1.577 -2.3818 -1.8818 -2.8818 -1.3818 -3.3818 -1.8818 -2.8818 -2.3818 -0.6265 -0.4203 0.5302 1.2745 0.7364 2.225 1.687 2.4313 3.3818 -1.2653 -3.4983 -0.9068 -0.9068 -3.8567 -3.8567 -1.2992 -1.9894 -2.7741 -3.4644 -0.0069 -0.5392 -2.9187 1.1467 0.275 2.6865 1.8148 3.1892 3.9711 3.5744 3 3 8 8 8 8 8 8 5 6 14 14 15 16 17 18 7 8 15 16 17 18 19 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 390 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371E07B2000400000000000000000000000000160000000306000000000000058010000001E04100000000C2CC5D804B30083400008A802A0522000020200E400100988018800C8082032A09D318421002080008889871888C08E40000000000000008000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-yl)-1-(p-tolyl)ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-imino-3<I>a</I>,4,5,6,7,7<I>a</I>-hexahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-azanylidene-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-yl)-1-(p-tolyl)ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H20N2OS/c1-11-6-8-12(9-7-11)14(19)10-18-13-4-2-3-5-15(13)20-16(18)17/h6-9,13,15,17H,2-5,10H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FXYNLEPRGXQCCR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.12963444 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H20N2OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C(=O)CN2C3CCCCC3SC2=N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C(=O)CN2C3CCCCC3SC2=N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 69.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.12963444 20 2 0 2 0 0 0 0 1 -1