67334016 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 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 15 17 9 10 18 34 6 7 8 14 17 9 19 20 10 21 22 11 23 24 25 26 27 28 12 13 14 29 16 30 15 16 31 18 32 33 1 1 1 1 1 1 1 1 1 1 2 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 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 8.1424 2 10.226 3.732 8.1424 3.732 2.866 4.5981 2.866 2 5.4641 6.3301 5.4641 7.1962 7.1962 6.3301 8.726 9.726 3.9441 4.3426 3.2646 2.4675 4.9966 4.1996 2.4675 3.2646 1.788 1.3894 6.3301 4.9272 6.3301 10.3086 9.6183 10.846 -0.8047 -0.5 -0.866 0.5 0.8047 -0.5 1 1 -1 0.5 0.5 1 -0.5 0.5 -0.5 -1 0 0 -1.0826 -0.3923 1.475 1.475 1.475 1.475 -1.475 -1.475 1.0826 0.3923 1.62 -0.81 -1.62 0.2121 0.6106 -0.866 8 8 8 8 8 8 8 8 8 8 1 1 5 5 11 11 12 13 14 15 15 17 14 17 12 13 14 16 15 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 274 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07330004000000000000000000000000001600000003C400000000000005801F000001E04000800000C08E1DE0630C1B3081608A4032462440483F0A0610A3848983C3864980A30A2E09191872008608000F8C8071080000E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(morpholinomethyl)-1,3-benzothiazol-2-yl]methanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(4-morpholinylmethyl)-1,3-benzothiazol-2-yl]methanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]methanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]methanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]methanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(morpholinomethyl)-1,3-benzothiazol-2-yl]methanol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H16N2O2S/c16-9-13-14-11-7-10(1-2-12(11)18-13)8-15-3-5-17-6-4-15/h1-2,7,16H,3-6,8-9H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GOOXUKMLWSHKOY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 264.09324893 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H16N2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 264.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCN1CC2=CC3=C(C=C2)SC(=N3)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCN1CC2=CC3=C(C=C2)SC(=N3)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 73.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 264.09324893 18 0 0 0 0 0 0 0 1 -1