18552806 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 35 16 8 7 7 7 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 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 11 13 13 14 14 15 16 16 17 18 18 19 19 20 32 9 12 17 20 5 7 12 16 12 30 8 9 10 11 21 13 22 14 23 15 24 15 25 26 17 27 18 19 28 20 29 31 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 5 -1 4 16 17 27 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 3.0325 6.162 1.3987 4.853 3.9019 4.5742 5.662 5.662 6.471 4.7959 6.528 5.162 4.7959 6.528 5.662 3.1588 2.2077 1.8987 0.8987 0.5897 7.0606 4.259 7.0649 4.259 7.0649 5.662 3.2876 2.2631 0.5342 4.8264 0 4.0325 0 7.6588 7.3467 6.7078 6.3988 8.4679 6.12 5.12 6.7078 4.62 4.62 7.6588 3.62 3.62 3.12 7.0679 6.7589 5.8078 5.8078 6.7589 6.5162 4.93 4.93 3.31 3.31 2.5 7.6744 5.3062 5.3062 9.0343 6.9505 0 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 7 8 8 10 11 13 14 17 18 19 9 12 17 20 7 12 9 10 11 13 14 15 15 18 19 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 402 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073200040100000000000000000000000012200000030000000000000000001C000001E04180000000C0CE5D806B10482400448A802BC73E004920A00E42200198801260CD80C26B284BD1B863928E4C81108A9879880000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(E)-2-furylmethyleneamino]-4-phenyl-thiazol-2-imine;hydrobromide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(E)-2-furanylmethylideneamino]-4-phenyl-2-thiazolimine;hydrobromide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(<I>E</I>)-furan-2-ylmethylideneamino]-4-phenyl-1,3-thiazol-2-imine;hydrobromide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(E)-furan-2-ylmethylideneamino]-4-phenyl-1,3-thiazol-2-imine;hydrobromide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(E)-furan-2-ylmethylideneamino]-4-phenyl-1,3-thiazol-2-imine;hydrobromide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-furfurylidene-(2-imino-4-phenyl-4-thiazolin-3-yl)amine;hydrobromide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H11N3OS.BrH/c15-14-17(16-9-12-7-4-8-18-12)13(10-19-14)11-5-2-1-3-6-11;/h1-10,15H;1H/b15-14?,16-9+; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SMIOUIMXEJUVIN-PZKBXWDHSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 348.98845 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H12BrN3OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 350.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=CSC(=N)N2N=CC3=CC=CO3.Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=CSC(=N)N2/N=C/C3=CC=CO3.Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 348.98845 20 0 0 0 1 1 0 0 2 -1