60684967 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 16 8 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 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 9 11 10 39 5 6 7 9 12 9 22 23 8 24 25 10 26 27 13 14 28 29 12 15 16 17 30 18 31 20 32 21 33 19 34 19 35 36 21 37 38 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 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 4.6783 6.2619 6.7619 4.6783 6.2619 7.7619 6.2619 8.2619 5.2619 6.7619 3.732 3.732 7.7619 9.2619 2.866 2.866 8.2619 9.7619 9.2619 2 2 6.8445 6.1542 8.3445 7.6542 5.7869 5.7869 7.2368 7.2368 7.1419 9.5719 2.866 2.866 7.9519 10.3819 9.5719 1.4631 1.4631 6.5719 2.3052 -1.9636 0.6345 0.6958 1.5005 0.6345 -0.2315 -0.2315 1.5005 -1.0976 2.0005 1.0005 -1.0976 -0.2315 2.5005 0.5005 -1.9636 -1.0976 -1.9636 2.0005 1.0005 1.7126 2.1111 0.8465 1.2451 0.167 -0.6301 -1.4961 -0.699 -1.0976 0.3054 3.1205 -0.1195 -2.5005 -1.0976 -2.5005 2.3105 0.6905 -2.5005 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 8 8 11 11 12 13 14 15 16 17 18 20 9 11 9 12 13 14 12 15 16 17 18 20 21 19 19 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 309 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B200040000000000000000000000000016000000030600000000000005801F400001E04000800000C08E1DE0630C1B3081208A4032462440083F0A0610A3848983C3864980A70A2E09191942008608000F8C8071080000E00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1,3-benzothiazol-2-ylmethyl(benzyl)amino]ethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1,3-benzothiazol-2-ylmethyl-(phenylmethyl)amino]ethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1,3-benzothiazol-2-ylmethyl(benzyl)amino]ethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1,3-benzothiazol-2-ylmethyl(benzyl)amino]ethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1,3-benzothiazol-2-ylmethyl-(phenylmethyl)amino]ethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1,3-benzothiazol-2-ylmethyl(benzyl)amino]ethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H18N2OS/c20-11-10-19(12-14-6-2-1-3-7-14)13-17-18-15-8-4-5-9-16(15)21-17/h1-9,20H,10-13H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PPOSSIKPMGTBAD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.11398438 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H18N2OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CN(CCO)CC2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CN(CCO)CC2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 64.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.11398438 21 0 0 0 0 0 0 0 1 -1