60641224 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 16 8 8 7 7 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 2 2 3 3 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 12 12 13 14 15 16 16 16 17 17 17 18 18 18 7 15 11 17 13 18 7 8 9 16 25 7 10 12 9 15 19 20 11 21 13 14 22 14 23 24 26 27 28 29 30 31 32 33 34 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 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 5.4071 2.866 4.5981 3.7891 3.917 4.5981 4.5981 4.0981 3.5103 3.732 3.732 5.4641 4.5981 5.4641 5.0981 3.3292 2 5.4641 2.9963 3.0796 3.1951 6.001 6.001 5.4625 4.5336 3.8308 2.9648 2.8277 2.31 1.4631 1.69 5.1541 6.001 5.7741 0.8026 -2.7852 -3.7852 0.8026 3.4762 -0.7852 0.2148 1.7536 2.5626 -1.2852 -2.2852 -1.2852 -2.7852 -2.2852 1.7536 4.2852 -2.2852 -4.2852 2.9094 2.1167 -0.9752 -0.9752 -2.5952 2.2552 3.541 4.6496 4.7868 3.9208 -1.7483 -1.9752 -2.8222 -4.8222 -4.5952 -3.7483 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 6 6 8 10 11 12 13 7 15 7 8 10 12 15 11 13 14 14 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 255 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073300040000000000000000000000000016000000030000000000000000001C000001E04100000000C0CC5DE06B28792C81408A4032462440082F8A0612A380888B43EAC980D66A2A4B11B94302A64C011AAA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-methyl-methanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-N-methylmethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-<I>N</I>-methylmethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-methylmethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-methyl-methanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(3,4-dimethoxyphenyl)thiazol-4-yl]methyl-methyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H16N2O2S/c1-14-7-10-8-18-13(15-10)9-4-5-11(16-2)12(6-9)17-3/h4-6,8,14H,7H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RJTCKEGGYQULJG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.09324893 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H16N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNCC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNCC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 71.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.09324893 18 0 0 0 0 0 0 0 1 -1