636970 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 2 3 3 4 4 4 5 5 6 7 8 8 10 10 11 11 12 13 13 14 9 13 6 7 16 9 14 5 6 8 7 9 10 15 11 17 12 18 12 19 20 14 21 22 1 1 1 1 1 2 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 2 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 4.4026 4.6783 5.9405 3.732 4.6783 3.732 5.2619 2.866 4.9889 2.866 2 2 4.9917 5.9422 5.8819 4.8709 2.866 2.866 1.4631 1.4631 4.8012 6.4445 1.5757 -1.7944 1.073 -0.4896 -0.1849 -1.4896 -0.9896 0.0104 0.7656 -1.9896 -0.4896 -1.4896 2.3837 2.073 -0.9896 -2.3837 0.6304 -2.6096 -0.1796 -1.7996 2.9737 2.4366 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 3 4 4 4 5 6 8 10 11 13 9 13 6 7 9 14 5 6 8 7 10 11 12 12 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 210 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0730000400000000000000000000000000162C0000030000000000000005801FC00001C04100000000C08C55E04BCC1F2C99008A4033467440082F0A0710A3848D9AC3864980820E2E0D191842008609000E8C8071080C00E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1H-indol-3-yl)thiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1H-indol-3-yl)thiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1<I>H</I>-indol-3-yl)-1,3-thiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1H-indol-3-yl)-1,3-thiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1H-indol-3-yl)-1,3-thiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1H-indol-3-yl)thiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IYODIJVWGPRBGQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 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 C1=CC=C2C(=C1)C(=CN2)C3=NC=CS3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=CN2)C3=NC=CS3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 56.9 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