66584728 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 9 8 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 2 3 3 4 4 5 6 6 7 7 8 9 10 10 10 12 12 13 13 14 15 16 16 17 17 18 19 19 21 21 21 22 22 22 7 9 20 14 21 18 22 11 8 9 8 12 13 11 11 16 17 14 23 15 24 15 25 18 26 19 27 20 20 28 29 30 31 32 33 34 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 2 1 2 1 1 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 6.4103 9.9939 2.866 7.9939 8.4939 6.4103 5.4641 5.4641 6.9939 8.4939 7.9939 4.5981 4.5981 3.732 3.732 7.9939 9.4939 8.4939 9.9939 9.4939 2 8.4939 4.5981 4.5981 3.1951 7.3739 9.8039 10.6139 1.69 1.4631 2.31 7.957 8.8039 9.0309 2.4698 -1.799 2.6651 -1.799 2.5311 0.8603 2.1651 1.1651 1.6651 0.799 1.6651 2.6651 0.6651 2.1651 1.1651 -0.067 0.799 -0.933 -0.067 -0.933 2.1651 -2.6651 3.2851 0.0451 0.8551 -0.067 1.336 -0.067 2.702 1.8551 1.6281 -2.9751 -3.202 -2.3551 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 7 8 10 10 12 13 14 16 17 18 19 7 9 8 9 8 12 13 16 17 14 15 15 18 19 20 20 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 411 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A310040000000000000000000000000016000000030600000000000005801F400001F04000000000C0C81DE0A32C7B2081408AC03A472440083F8A0672A3848983DB66CD80C26B2E4B5BB84312864C011E8E987BAD8B28E00400104000001000080020800000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-fluoro-3-methoxy-phenyl)-(6-methoxy-1,3-benzothiazol-2-yl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-fluoro-3-methoxyphenyl)-(6-methoxy-1,3-benzothiazol-2-yl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-fluoro-3-methoxyphenyl)-(6-methoxy-1,3-benzothiazol-2-yl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-fluoro-3-methoxyphenyl)-(6-methoxy-1,3-benzothiazol-2-yl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-fluoranyl-3-methoxy-phenyl)-(6-methoxy-1,3-benzothiazol-2-yl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-fluoro-3-methoxy-phenyl)-(6-methoxy-1,3-benzothiazol-2-yl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H12FNO3S/c1-20-10-4-6-12-14(8-10)22-16(18-12)15(19)9-3-5-11(17)13(7-9)21-2/h3-8H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OSYRZKLOQOXAKP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 317.05219258 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H12FNO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 317.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)N=C(S2)C(=O)C3=CC(=C(C=C3)F)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)N=C(S2)C(=O)C3=CC(=C(C=C3)F)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 317.05219258 22 0 0 0 0 0 0 0 1 -1