67921383 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 36 16 9 8 8 7 6 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 2 3 3 4 4 5 5 6 6 7 8 8 8 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 19 20 21 21 21 22 22 7 9 19 10 21 22 36 6 9 7 14 15 11 12 16 13 11 17 23 13 24 25 19 26 20 27 18 28 18 29 30 20 31 22 32 33 34 35 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 12 8 24 13 9 25 3 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 36 5.5443 2 10.6279 13.1279 5.5443 4.5981 4.5981 8.6279 6.1279 10.1279 9.1279 7.6279 7.1279 3.732 3.732 9.1279 10.6279 10.1279 2.866 2.866 11.6279 12.1279 8.8179 7.3179 7.4379 3.732 3.732 8.8179 11.2479 10.4379 2.3291 12.2105 11.5202 11.5453 12.2356 13.4379 0.6958 2.5005 -1.0976 -1.9636 2.3052 2.0005 1.0005 0.6345 1.5005 -0.2315 -0.2315 0.6345 1.5005 2.5005 0.5005 1.5005 0.6345 1.5005 2.0005 1.0005 -1.0976 -1.9636 -0.7685 0.0976 2.0375 3.1205 -0.1195 2.0375 0.6345 2.0375 0.6905 -0.8855 -0.487 -2.1756 -2.5742 -2.5005 8 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 1 1 5 5 6 6 7 8 8 10 10 12 14 15 16 17 19 7 9 6 9 7 14 15 11 16 11 17 13 19 20 18 18 20 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 382 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A310040000000000000000000000000016000000030600000000000005801F400001F04000800000C0CA1DE0A30C7B2081608A4032462440083F8A0612A3848983C366C980D36A2E4B19B863828E4C011EBE80790C0100E00000100000001000000020000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[2-(5-fluoro-1,3-benzothiazol-2-yl)vinyl]phenoxy]ethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]ethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]ethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]ethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[2-(5-fluoranyl-1,3-benzothiazol-2-yl)ethenyl]phenoxy]ethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[2-(5-fluoro-1,3-benzothiazol-2-yl)vinyl]phenoxy]ethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H14FNO2S/c18-13-5-6-16-15(11-13)19-17(22-16)7-4-12-2-1-3-14(10-12)21-9-8-20/h1-7,10-11,20H,8-9H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FVVNXWGJHWLTNZ-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 2021.05.07 315.07292802 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H14FNO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)OCCO)C=CC2=NC3=C(S2)C=CC(=C3)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)OCCO)C=CC2=NC3=C(S2)C=CC(=C3)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 70.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.07292802 22 0 0 0 1 0 1 0 1 -1