10069970 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 9 8 8 7 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 13 14 15 16 16 16 17 17 17 18 18 19 19 20 21 21 21 22 23 23 24 24 25 26 26 27 27 28 28 29 9 19 14 6 16 13 17 9 20 7 8 9 11 30 31 10 12 13 32 33 34 35 14 36 15 15 37 38 39 40 18 41 42 22 24 20 43 44 22 23 26 45 25 27 25 46 47 28 48 29 49 29 50 51 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 6 3 7 8 9 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 2.923 2 2.732 5.4641 4.5411 3.732 4.732 3.732 3.732 4.5981 5.232 2.866 4.5981 2.866 3.732 2.232 6.3301 7.1962 3.232 4.232 8.9282 8.0622 8.9282 7.1962 8.0622 9.8222 9.8222 10.7282 10.7282 5.3147 4.6244 5.135 4.6951 5.542 5.769 2.3291 3.732 1.6951 1.922 2.769 5.9316 6.7287 2.8676 4.5965 8.0622 6.6592 8.0622 9.815 9.815 11.2639 11.2639 -2.5857 2.0021 -0.9979 2.0021 -2.5857 -0.9979 -0.9979 0.0021 -1.9979 0.5021 -1.8639 0.5021 1.5021 1.5021 2.0021 -1.8639 1.5021 2.0021 -3.5368 -3.5368 2.0021 1.5021 3.0021 3.0021 3.5021 1.4674 3.5368 1.9813 3.0229 -0.7859 -0.3873 0.1921 -2.1739 -2.4009 -1.5539 0.1921 2.6221 -1.5539 -2.4009 -2.1739 1.0271 1.0271 -4.0383 -4.0383 0.8821 3.3121 4.1221 0.8475 4.1567 1.6692 3.335 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 8 8 10 12 13 14 18 18 19 21 21 21 23 23 24 26 27 28 9 19 9 20 3 10 12 13 14 15 15 22 24 20 22 23 26 25 27 25 28 29 29 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 523 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A31004000000000000000000000000001600000003060C0000000000000C1D400001F04000000000C44E5DA0EBE87D2081408A4023067440402F8A0712A3848C80C3E28880E2622A4B11B873820A4C011B8A807D0D0F20EC0000300001000008000060000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1S)-1-[3-fluoro-5-(2-naphthylmethoxy)phenyl]-1-methoxy-propyl]thiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1S)-1-[3-fluoro-5-(2-naphthalenylmethoxy)phenyl]-1-methoxypropyl]thiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1<I>S</I>)-1-[3-fluoro-5-(naphthalen-2-ylmethoxy)phenyl]-1-methoxypropyl]-1,3-thiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1S)-1-[3-fluoro-5-(naphthalen-2-ylmethoxy)phenyl]-1-methoxypropyl]-1,3-thiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1S)-1-[3-fluoranyl-5-(naphthalen-2-ylmethoxy)phenyl]-1-methoxy-propyl]-1,3-thiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1S)-1-[3-fluoro-5-(2-naphthylmethoxy)phenyl]-1-methoxy-propyl]thiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H22FNO2S/c1-3-24(27-2,23-26-10-11-29-23)20-13-21(25)15-22(14-20)28-16-17-8-9-18-6-4-5-7-19(18)12-17/h4-15H,3,16H2,1-2H3/t24-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XVKSBHTYCOTLRR-DEOSSOPVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.13552828 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H22FNO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C1=CC(=CC(=C1)F)OCC2=CC3=CC=CC=C3C=C2)(C4=NC=CS4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@](C1=CC(=CC(=C1)F)OCC2=CC3=CC=CC=C3C=C2)(C4=NC=CS4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 59.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.13552828 29 1 1 0 0 0 0 0 1 -1