11957166 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 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 3 -1 4 1 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 13 13 13 14 16 14 15 15 16 10 11 12 12 15 7 8 9 13 17 18 10 19 11 20 21 22 14 23 24 25 16 26 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 14 1 12 16 3 26 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 3.5878 2 5.591 3.0878 2.2788 3.0878 3.0878 2.2218 3.9538 2.2218 3.9538 3.0878 2.2218 3.8968 2.5878 4.8479 3.6984 3.2998 1.6848 4.4908 1.6848 4.4908 2.5318 1.6848 1.9118 4.9768 -2.6149 -3.4239 -2.024 -0.0761 -1.6639 1.9239 2.9239 1.4239 1.4239 0.4239 0.4239 -1.0761 3.4239 -1.6639 -2.6149 -1.3548 2.8163 3.5065 1.7339 1.7339 0.1139 0.1139 3.9609 3.7339 2.887 -0.7484 8 8 8 8 8 8 4 4 6 6 8 9 10 11 8 9 10 11 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 344 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07330004000000000000000000000000001000000002C0000000000000000018000001E04000000000C00E1DA063F80930C1008A8023267740082802171223009D820386498082062C09991842008608000C8C8061000000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-[4-(4-ethylpyridin-1-ium-1-yl)-2-oxo-thiazol-5-ylidene]methanolate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-[4-(4-ethyl-1-pyridin-1-iumyl)-2-oxo-5-thiazolylidene]methanolate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>Z</I>)-[4-(4-ethylpyridin-1-ium-1-yl)-2-oxo-1,3-thiazol-5-ylidene]methanolate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-[4-(4-ethylpyridin-1-ium-1-yl)-2-oxo-1,3-thiazol-5-ylidene]methanolate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-[4-(4-ethylpyridin-1-ium-1-yl)-2-oxidanylidene-1,3-thiazol-5-ylidene]methanolate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-[4-(4-ethylpyridin-1-ium-1-yl)-2-keto-3-thiazolin-5-ylidene]methanolate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H10N2O2S/c1-2-8-3-5-13(6-4-8)10-9(7-14)16-11(15)12-10/h3-7H,2H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RKZHGRODZLGXJQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.04629874 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H10N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.28 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC=[N+](C=C1)C2=NC(=O)SC2=C[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC=[N+](C=C1)C\2=NC(=O)S/C2=C\[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 81.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.04629874 16 0 0 0 1 1 0 0 1 -1