58797657 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 16 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 7 7 7 8 8 9 11 11 12 13 13 14 14 16 16 17 18 18 18 8 9 10 11 15 28 15 7 9 10 12 8 15 19 20 21 10 12 13 16 14 22 17 18 17 23 24 25 26 27 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 7 5 15 8 19 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 27 28 7.7157 5.5443 10.3893 9.3712 7.7157 5.5443 8.6668 8.6668 7.1279 6.1279 4.5981 4.5981 3.732 2.866 9.4758 3.732 2.866 2 8.5698 8.7956 9.2834 3.732 3.732 2.3291 2.31 1.4631 1.69 10.8909 -1.3502 0.2636 0.1399 1.5412 0.2679 -1.3459 -0.0412 -1.0412 -0.5412 -0.5412 -0.0412 -1.0412 0.4588 -0.0412 0.5466 -1.5412 -1.0412 0.4588 0.5712 -1.6476 -0.9763 1.0788 -2.1612 -1.3512 0.9958 0.7688 -0.0781 0.5043 8 8 8 8 5 8 8 8 8 8 8 2 2 6 6 7 11 11 12 13 14 16 10 11 10 12 15 12 13 16 14 17 17 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 388 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073300060000000000000000000000000016200000030000000000000005801F000001E04000800000C28C5DE04B2C9B2081208AC0324F24C0083F0A0610A3848983DB064980A20A2E09191846008608000E8C8071080000E08000080000001001000010000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydrothiazole-4-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydrothiazole-4-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>S</I>)-2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-2-(6-methyl-1,3-benzothiazol-2-yl)-2-thiazoline-4-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H10N2O2S2/c1-6-2-3-7-9(4-6)18-11(13-7)10-14-8(5-17-10)12(15)16/h2-4,8H,5H2,1H3,(H,15,16)/t8-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PQWRIGZZFUERBN-MRVPVSSYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.01836991 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H10N2O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)N=C(S2)C3=NC(CS3)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)N=C(S2)C3=N[C@H](CS3)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 116 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.01836991 18 1 1 0 0 0 0 0 1 -1