9600409 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 17 17 17 16 8 7 7 7 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 2 3 4 4 5 5 6 6 6 7 7 8 9 9 10 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 20 21 21 23 23 24 24 25 26 26 22 25 27 11 15 8 21 9 11 13 10 11 14 10 14 12 16 17 15 28 29 30 18 31 19 32 22 33 22 34 21 23 24 35 36 25 37 26 38 27 27 39 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 8 -1 5 14 9 29 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 2 8.0282 6.0719 8.4851 6.6389 7.5388 6.5878 6.9479 6.5878 6 7.5388 5 8.4851 6.2788 9.0687 4.5 4.5 3.5 3.5 6.999 7.308 3 7.6681 6.0208 7.3591 5.7118 6.381 8.6777 5.6723 9.6887 4.81 4.81 3.19 3.19 7.6897 7.8554 8.2746 5.606 5.1054 -3.5678 4.018 4.4338 -4.3725 -0.1135 -3.0678 -4.3768 -1.0646 -2.7588 -3.5678 -4.0678 -3.5678 -2.7631 -1.8077 -3.5678 -2.7018 -4.4338 -2.7018 -4.4338 1.5807 0.6296 -3.5678 2.3238 1.7886 3.2749 2.7396 3.4828 -2.1738 -1.6788 -3.5678 -2.1648 -4.9708 -2.1648 -4.9708 0.141 0.9207 2.1949 1.3278 2.8685 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 6 7 7 9 12 12 13 16 17 18 19 20 20 23 24 25 26 11 15 9 11 13 10 11 10 16 17 15 18 19 22 22 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 520 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B2000460000000000000000000000000162C0000030600000000016000001F400001E06040000000C0AE5DE26BD91971C1808A4033467640082F0AD711FB849DA6C387E98886EE2C19B119430086CC003C8C82790C0A00E04000020000000040800004000000008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-1-[6-(4-chlorophenyl)imidazo[2,1-b]thiazol-5-yl]-N-[(3,4-dichlorophenyl)methoxy]methanimine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-1-[6-(4-chlorophenyl)-5-imidazo[2,1-b]thiazolyl]-N-[(3,4-dichlorophenyl)methoxy]methanimine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-<I>N</I>-[(3,4-dichlorophenyl)methoxy]methanimine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3,4-dichlorophenyl)methoxy]methanimine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3,4-dichlorophenyl)methoxy]methanimine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-[6-(4-chlorophenyl)imidazo[2,1-b]thiazol-5-yl]methylene-(3,4-dichlorobenzyl)oxy-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZQWBOKJVVYNKTL-AUEPDCJTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 434.976666 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H12Cl3N3OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 436.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C2=C(N3C=CSC3=N2)C=NOCC4=CC(=C(C=C4)Cl)Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C2=C(N3C=CSC3=N2)/C=N/OCC4=CC(=C(C=C4)Cl)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 67.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 434.976666 27 0 0 0 1 1 0 0 1 -1