61395455 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 3 4 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 14 16 16 17 17 18 18 19 8 15 7 15 20 31 20 9 15 10 11 12 13 14 9 16 17 20 21 22 13 23 14 24 25 26 18 27 19 28 19 29 30 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 2 2 1 1 1 1 1 2 1 1 1 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 4.6783 6.2619 9.7619 9.7619 4.6783 7.7619 6.7619 3.732 3.732 8.2619 8.2619 6.7619 7.7619 6.2619 5.2619 2.866 2.866 2 2 9.2619 7.6793 8.3695 8.8819 6.4519 8.0719 5.6419 2.866 2.866 1.4631 1.4631 10.3819 2.4698 1.6651 -2.6651 -0.933 0.8603 -0.933 0.799 2.1651 1.1651 -1.799 -0.067 -0.933 0.799 -0.067 1.6651 2.6651 0.6651 2.1651 1.1651 -1.799 -2.0111 -2.4096 -0.067 -1.47 1.336 -0.067 3.2851 0.0451 2.4751 0.8551 -2.6651 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 7 7 8 8 9 11 12 16 17 18 8 15 9 15 11 12 13 14 9 16 17 13 14 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 344 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C072300040000000000000000000000000016000000030600000000000005801F400001E04000800000C0C81DE0030CFB2081608AC0324F24C0083F8A0612A3848983D366C980C26B2E4B59B8C702864C01148E80798C8A08E20000000000001004000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(1,3-benzothiazol-2-yloxy)phenyl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(1,3-benzothiazol-2-yloxy)phenyl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(1,3-benzothiazol-2-yloxy)phenyl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(1,3-benzothiazol-2-yloxy)phenyl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(1,3-benzothiazol-2-yloxy)phenyl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H11NO3S/c17-14(18)9-10-5-7-11(8-6-10)19-15-16-12-3-1-2-4-13(12)20-15/h1-8H,9H2,(H,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ATLYYTLJQDRJAG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 285.04596439 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H11NO3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 285.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)N=C(S2)OC3=CC=C(C=C3)CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)N=C(S2)OC3=CC=C(C=C3)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 87.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 285.04596439 20 0 0 0 0 0 0 0 1 -1