5484207 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 16 8 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 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 10 13 13 14 15 15 16 16 17 18 9 10 11 13 12 26 12 17 8 10 22 11 14 9 12 19 20 21 11 14 15 16 17 23 18 24 18 25 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 8 6 12 9 19 2 1 10 1 6 11 7 2 2 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 7.7157 5.5443 10.3893 9.3712 2 7.7157 5.5443 8.6668 8.6668 7.1279 6.1279 9.4758 4.5981 4.5981 3.732 3.732 2.866 2.866 8.5698 8.7956 9.2834 7.5241 3.732 3.732 2.3291 10.8909 -1.3502 0.2636 0.1399 1.5412 0.4588 0.2679 -1.3459 -0.0412 -1.0412 -0.5412 -0.5412 0.5466 -0.0412 -1.0412 0.4588 -1.5412 -0.0412 -1.0412 0.5712 -1.6476 -0.9763 0.8575 1.0788 -2.1612 -1.3512 0.5043 8 8 8 8 5 8 2 2 7 7 8 13 11 13 11 14 12 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 575 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0733000600000000000000000000000000162000000200000000000000040000000001E0410080000082CC5C004800802C00208A801A0F24C000000006000100808819800580200002000200040000010001801820000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,4S)-2-(6-oxo-1,3-benzothiazol-2-ylidene)thiazolidine-4-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,4S)-2-(6-oxo-1,3-benzothiazol-2-ylidene)-4-thiazolidinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>E</I>,4<I>S</I>)-2-(6-oxo-1,3-benzothiazol-2-ylidene)-1,3-thiazolidine-4-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,4S)-2-(6-oxo-1,3-benzothiazol-2-ylidene)-1,3-thiazolidine-4-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,4S)-2-(6-oxidanylidene-1,3-benzothiazol-2-ylidene)-1,3-thiazolidine-4-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,4S)-2-(6-keto-1,3-benzothiazol-2-ylidene)thiazolidine-4-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,13H,4H2,(H,15,16)/b10-9+/t7-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IWJYWBVPCGUPLO-KOUNZKNHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.99763447 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H8N2O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(NC(=C2N=C3C=CC(=O)C=C3S2)S1)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@@H](N/C(=C\2/N=C3C=CC(=O)C=C3S2)/S1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 129 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.99763447 18 1 1 0 1 1 0 0 1 -1