9794218 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 11 11 12 14 4 6 4 5 10 14 7 6 12 15 16 17 18 9 10 13 11 19 20 14 21 13 22 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 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 3.4945 3.6636 8.0413 2.9945 4.5772 4.4727 2 7.1753 8.0413 7.1753 8.9073 5.4432 6.3092 8.9073 4.9334 1.9352 1.3834 2.0648 8.0413 6.6383 9.4443 9.4443 2.1012 0.492 -2.1012 1.2352 0.8988 1.8933 1.1307 -0.6012 -0.1012 -1.6012 -0.6012 0.3988 -0.1012 -1.6012 2.3082 1.7473 1.0659 0.5141 0.5188 -1.9112 -0.2912 -1.9112 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 3 5 8 8 9 11 4 6 4 5 10 14 6 9 10 11 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 253 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07300004000000000000000000000000001600000002C000000000000000001E000001C04000000000C08C55E04BE8192081008E4133467440882F0A0710A3808D8343864980820E2E09191842008608000E8C8061000000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-4-[2-(3-pyridyl)ethynyl]thiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-4-[2-(3-pyridinyl)ethynyl]thiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-4-(2-pyridin-3-ylethynyl)-1,3-thiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-4-(2-pyridin-3-ylethynyl)-1,3-thiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-4-(2-pyridin-3-ylethynyl)-1,3-thiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-4-[2-(3-pyridyl)ethynyl]thiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H8N2S/c1-9-13-11(8-14-9)5-4-10-3-2-6-12-7-10/h2-3,6-8H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NRBNGHCYDWUVLC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 200.04081944 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H8N2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 200.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC(=CS1)C#CC2=CN=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC(=CS1)C#CC2=CN=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 54 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 200.04081944 14 0 0 0 0 0 0 0 1 -1