54209646 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 2 3 4 4 5 5 6 6 7 8 9 9 9 11 11 12 12 13 13 14 14 15 16 17 17 18 19 20 20 20 6 8 17 20 10 15 28 7 8 7 11 12 10 10 13 14 15 21 16 22 18 23 19 24 16 25 18 19 26 27 29 30 31 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 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 9.6648 8.1648 2.5369 6.0812 5.135 5.135 6.6648 8.1648 7.6648 4.269 4.269 7.6648 9.1648 3.403 3.403 9.1648 8.1648 9.6648 10.6648 4.269 4.269 7.0448 9.4748 2.866 7.8548 10.2848 2 10.6648 11.2848 10.6648 2.0368 -2.232 2.0981 2.232 0.4273 1.732 0.7321 1.232 0.366 1.232 2.232 0.2321 -0.5 0.366 1.732 0.7321 -1.366 -1.366 -0.5 -2.232 2.8521 -0.3879 -0.5 0.903 0.4221 -1.903 -0.5 1.922 -2.8521 -2.232 -1.612 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 7 9 9 11 12 13 14 15 17 17 6 8 7 8 7 11 12 13 14 15 16 18 19 16 18 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 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 00000371C072300040000000000000000000000000016000000030600000000000005801F400001E04000800000C0C81DE0232C7B2081608AC03A472440083F8A0672A3848983DB66CD80C26B2E6B5BB84712864C011E8F987B8CC80CE20400004000001004080000800000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6-hydroxy-1,3-benzothiazol-2-yl)-(4-methoxyphenyl)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-methoxyphenyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6-hydroxy-1,3-benzothiazol-2-yl)-(4-methoxyphenyl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6-hydroxy-1,3-benzothiazol-2-yl)-(4-methoxyphenyl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-methoxyphenyl)-(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-methoxyphenyl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H11NO3S/c1-19-11-5-2-9(3-6-11)14(18)15-16-12-7-4-10(17)8-13(12)20-15/h2-8,17H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PVAOPOMEDWMFEW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 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 COC1=CC=C(C=C1)C(=O)C2=NC3=C(S2)C=C(C=C3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)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 87.7 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