54487655 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 16 8 8 8 7 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 2 3 3 4 4 5 5 6 6 7 8 8 8 9 11 11 11 12 12 13 13 14 14 15 15 16 17 18 19 20 20 6 9 10 18 30 20 31 7 9 7 14 15 10 12 13 10 16 17 20 16 21 17 22 18 23 19 24 25 26 19 27 28 29 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 2 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 6.0812 8.1648 2.5369 10.6648 6.0812 5.135 5.135 8.1648 6.6648 7.6648 9.1648 7.6648 9.1648 4.269 4.269 8.1648 9.6648 3.403 3.403 9.6648 7.0448 9.4748 4.269 4.269 7.8548 10.2848 2.866 9.0822 9.7725 2 10.9748 2.3052 2.3665 2.5005 -1.9636 0.6958 2.0005 1.0005 0.6345 1.5005 1.5005 -1.0976 -0.2315 0.6345 2.5005 0.5005 -1.0976 -0.2315 2.0005 1.0005 -1.9636 -0.2315 1.1714 3.1205 -0.1195 -1.6345 -0.2315 0.6905 -2.1756 -2.5742 2.1905 -2.5005 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 7 8 8 11 11 12 13 14 15 18 6 9 7 9 7 14 15 12 13 16 17 16 17 18 19 19 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 357 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 2 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 00000371C072300040000000000000000000000000016000000030600000000000005801F400001E04000800000C0CA1DE0230C7B2081208AC03A472440083F0A0672A3848983DB66CD80836B2E295B384710864C011E8D987B8C8F08E40400004000001008080000800000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6-hydroxy-1,3-benzothiazol-2-yl)-[4-(hydroxymethyl)phenyl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6-hydroxy-1,3-benzothiazol-2-yl)-[4-(hydroxymethyl)phenyl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6-hydroxy-1,3-benzothiazol-2-yl)-[4-(hydroxymethyl)phenyl]methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6-hydroxy-1,3-benzothiazol-2-yl)-[4-(hydroxymethyl)phenyl]methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(hydroxymethyl)phenyl]-(6-oxidanyl-1,3-benzothiazol-2-yl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6-hydroxy-1,3-benzothiazol-2-yl)-(4-methylolphenyl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H11NO3S/c17-8-9-1-3-10(4-2-9)14(19)15-16-12-6-5-11(18)7-13(12)20-15/h1-7,17-18H,8H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XTLNSMVCPXECKE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 285.04596439 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H11NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 285.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1CO)C(=O)C2=NC3=C(S2)C=C(C=C3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1CO)C(=O)C2=NC3=C(S2)C=C(C=C3)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 98.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 285.04596439 20 0 0 0 0 0 0 0 1 -1