68416090 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 7 7 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 3 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 6 10 8 9 5 6 7 19 22 23 8 24 25 9 10 11 26 27 12 13 15 28 14 29 16 30 17 18 16 31 32 20 33 21 34 20 21 35 36 37 38 39 40 41 42 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 9 2 6 12 29 14 2 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 4.5274 7.0547 5.0274 3.9391 5.7123 5.3364 4.0274 6.7328 6.3518 3.7183 3.3424 6.6498 2.7029 5.9721 2.3219 2 4.9964 6.2701 4.6168 4.3188 5.5924 4.2371 2.9634 5.1824 5.9387 6.7513 7.3466 3.5408 7.2547 2.5182 1.9088 1.394 4.8117 6.875 3.7138 5.7772 4.8289 4.4218 3.6452 2.8275 2.3585 3.0993 -1.0857 -2.21 -2.6246 2.4547 -3.4093 -1.6735 -2.6246 -3.2006 -1.4413 -1.6735 -3.4093 -0.4867 -1.4413 0.2487 -3.2006 -2.21 0.0295 1.2032 1.7194 0.7648 1.9386 3.4093 2.2355 -3.7311 -3.9865 -3.8203 -3.2885 -3.9967 -0.3508 -0.8494 -3.6629 -2.0787 -0.5624 1.3391 0.6289 2.5304 3.2245 4.0011 3.5941 2.8404 2.0996 1.6306 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 7 7 10 11 13 14 14 15 17 18 19 19 6 10 6 7 10 11 13 15 16 17 18 16 20 21 20 21 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 445 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20004000000000000000000000000001600000003C608000000000005801F400001E04000000000C0CE1DE0632C1B30C1408A4032462440483F8A0612A3848D83C3864980A20A2E09191872008608000F8C8071080000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(E)-3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-1-ylidenemethyl]-N,N-dimethyl-aniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(E)-3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-1-ylidenemethyl]-N,N-dimethylaniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(<I>E</I>)-3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-1-ylidenemethyl]-<I>N</I>,<I>N</I>-dimethylaniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(E)-3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-1-ylidenemethyl]-N,N-dimethylaniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(E)-3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-1-ylidenemethyl]-N,N-dimethyl-aniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[(E)-3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-1-ylidenemethyl]phenyl]-dimethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H19N2OS/c1-20(2)15-9-7-14(8-10-15)13-17-19-21(11-12-22-17)16-5-3-4-6-18(16)23-19/h3-10,13H,11-12H2,1-2H3/q+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DYCMGTZELCBYBW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.12180941 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H19N2OS+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=CC=C(C=C1)C=C2C3=[N+](CCO2)C4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=CC=C(C=C1)/C=C/2\C3=[N+](CCO2)C4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 44.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.12180941 23 0 0 0 1 1 0 0 1 -1