68148696 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 16 8 8 7 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 2 2 3 4 4 5 5 6 7 7 7 8 9 10 10 11 12 12 12 13 13 14 14 15 15 17 17 18 18 19 20 20 20 20 6 9 16 31 16 5 9 6 8 10 8 11 12 21 13 11 22 23 16 24 25 14 15 17 26 18 27 19 28 19 29 30 32 33 34 35 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 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 30 31 32 33 34 35 5.8133 0.5369 1.403 5.8133 4.8671 4.8671 3.135 4.001 6.3969 4.001 3.135 2.269 7.3969 7.8969 7.8969 1.403 8.8969 8.8969 9.3969 5.0084 4.001 4.001 2.5981 2.6675 1.8705 7.5869 7.5869 9.2069 9.2069 10.0169 0 5.5454 4.4715 4.6984 5.3184 0.8153 2.62 1.12 2.4247 2.12 1.12 2.12 2.62 1.62 0.62 1.12 2.62 1.62 2.486 0.754 2.12 2.486 0.754 1.62 5.7747 3.24 0 0.81 3.095 3.095 3.023 0.217 3.023 0.217 1.62 2.31 6.0847 5.4647 6.3116 5.2377 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 6 7 7 10 13 13 14 15 17 18 6 9 5 9 6 8 10 8 11 11 14 15 17 18 19 19 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 330 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A300040000000000000000000000000016000000030600000000000005801F400001E04000800000C0881DE0032C9B2081208AC0324F24C0083F0A0610A3848983D3064980820B2E0959184600864C001E8C80798D9A39E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methane;2-(2-phenyl-1,3-benzothiazol-5-yl)acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methane;2-(2-phenyl-1,3-benzothiazol-5-yl)acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methane;2-(2-phenyl-1,3-benzothiazol-5-yl)acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methane;2-(2-phenyl-1,3-benzothiazol-5-yl)acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methane;2-(2-phenyl-1,3-benzothiazol-5-yl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methane;2-(2-phenyl-1,3-benzothiazol-5-yl)acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H11NO2S.CH4/c17-14(18)9-10-6-7-13-12(8-10)16-15(19-13)11-4-2-1-3-5-11;/h1-8H,9H2,(H,17,18);1H4 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NLDUAIMEECLTIS-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 285.08234989 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H15NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 285.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C.C1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C.C1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 285.08234989 20 0 0 0 0 0 0 0 2 -1