61280300 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 16 8 8 7 7 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 11 11 12 12 13 14 14 15 15 16 17 17 17 10 16 7 15 8 15 10 12 14 17 26 9 10 11 8 9 13 18 13 19 14 16 20 21 22 23 24 25 27 28 29 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 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 3.9771 8.435 8.435 4.7861 2.4067 5.7567 7.4888 7.4888 6.6227 4.8907 5.7567 3.808 6.6227 3.4013 9.0186 3.308 2 6.6227 5.2198 6.6227 4.0028 3.358 9.4794 9.4794 2.6914 2.0423 2.5664 1.7478 1.4336 -0.9738 -0.7623 -2.3718 0.4275 1.6535 -1.067 -1.067 -2.067 -0.567 -0.567 -2.067 0.6354 -2.567 1.549 -1.567 -0.2306 2.567 0.053 -2.377 -3.187 1.6989 2.1674 -1.9818 -1.1523 -0.2954 1.1519 2.8192 3.1334 2.3148 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 6 6 7 7 8 11 12 10 16 10 12 9 11 8 9 13 13 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 267 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073300040000000000000000000000000016240000030000000000000004801C000001E04100000000C0CC5DE07B28F92C81408A4032462440082F8A0612A380888B43EAC981D66A2A4B11BB4302A64C011AEA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)-4-thiazolyl]-N-methylmethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylmethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methyl-methanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzodioxol-5-yl)thiazol-4-yl]methyl-methyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H12N2O2S/c1-13-5-9-6-17-12(14-9)8-2-3-10-11(4-8)16-7-15-10/h2-4,6,13H,5,7H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HVIRGLKCXZIPHL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.06194880 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H12N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNCC1=CSC(=N1)C2=CC3=C(C=C2)OCO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNCC1=CSC(=N1)C2=CC3=C(C=C2)OCO3 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 2021.05.07 248.06194880 17 0 0 0 0 0 0 0 1 -1