57387012 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 16 9 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 16 17 13 6 7 15 5 7 6 9 10 8 11 12 13 18 14 19 15 20 16 21 14 22 17 17 23 24 1 1 1 1 1 2 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 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 2 5.5443 9.1279 5.5443 4.5981 4.5981 6.1279 7.1279 3.732 3.732 7.6279 7.6279 2.866 2.866 8.6279 8.6279 9.1279 3.732 3.732 7.3179 7.3179 2.3291 8.9379 9.7479 1.366 -0.4387 -1.366 1.1708 0.866 -0.134 0.366 0.366 1.366 -0.634 -0.5 1.232 0.866 -0.134 -0.5 1.232 0.366 1.986 -1.254 -1.0369 1.769 -0.444 1.769 0.366 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 5 5 6 8 8 9 10 11 12 13 15 16 6 7 5 7 6 9 10 11 12 13 14 15 16 14 17 17 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 278 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 000003718072010044000000000000000000000000016000000030600000000000005801F400001D06000000000C0A815E2830C1B2081008A4032462440083F0A0610F3848983C3066980820A2E19391842008608000E8C8071080000E00020000020001000004000004000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-2-(3-fluorophenyl)-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-2-(3-fluorophenyl)-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-2-(3-fluorophenyl)-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-2-(3-fluorophenyl)-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloranyl-2-(3-fluorophenyl)-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-2-(3-fluorophenyl)-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H7ClFNS/c14-9-4-5-12-11(7-9)16-13(17-12)8-2-1-3-10(15)6-8/h1-7H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XHLPRLKEUVLYSB-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.9971763 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H7ClFNS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 263.72 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)F)C2=NC3=C(S2)C=CC(=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)F)C2=NC3=C(S2)C=CC(=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 41.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.9971763 17 0 0 0 0 0 0 0 1 -1