68339968 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 13 14 14 15 17 17 18 18 19 20 20 20 22 22 23 23 24 24 25 25 26 10 15 14 16 21 43 21 8 9 20 11 16 12 15 13 17 18 27 28 12 13 14 21 29 19 30 31 32 16 19 33 22 23 34 35 36 37 24 38 25 39 26 40 26 41 42 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 11 6 14 21 29 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 9.0084 11.1798 13.8534 12.8353 5.4641 11.1798 9.0084 6.3301 4.5981 8.0622 12.1308 8.0622 7.1962 12.1308 9.592 10.592 6.3301 3.732 7.1962 5.4641 12.9399 2.866 3.732 2 2.866 2 4.1996 4.9966 12.0339 7.1962 12.2598 12.7475 5.7932 7.1962 6.0841 5.4641 4.8441 2.866 4.269 1.4631 2.866 1.4631 14.355 0.0547 -1.559 -0.069 1.3323 0.25 0.059 -1.5547 -0.25 -0.25 -0.25 -0.25 -1.25 0.25 -1.25 -0.75 -0.75 -1.25 0.25 -1.75 1.25 0.3378 -0.25 1.25 0.25 1.75 1.25 -0.7249 -0.7249 0.3624 0.87 -1.8564 -1.1852 -1.56 -2.37 1.25 1.87 1.25 -0.87 1.56 -0.06 2.37 1.56 0.2955 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 1 1 7 7 8 8 10 10 11 12 17 18 18 22 23 24 25 10 15 12 15 13 17 12 13 21 19 19 22 23 24 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 553 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300060000000000000000000000000016200000030600000000000005801F400001E04000800000C28C5DE04B2C9B3081208AC0324F24C0083F0A0610A3848983DB864980A20A2E0919184600C608000E8C8071080000E00008000200001000001000040000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[6-[benzyl(methyl)amino]-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 2-[6-[methyl-(phenylmethyl)amino]-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 2-[6-[benzyl(methyl)amino]-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 2-[6-[benzyl(methyl)amino]-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 2-[6-[methyl-(phenylmethyl)amino]-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 2-[6-[benzyl(methyl)amino]-1,3-benzothiazol-2-yl]-2-thiazoline-4-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H17N3O2S2/c1-22(10-12-5-3-2-4-6-12)13-7-8-14-16(9-13)26-18(20-14)17-21-15(11-25-17)19(23)24/h2-9,15H,10-11H2,1H3,(H,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HFQWIXMHJOUFBG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.07621914 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H17N3O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CC1=CC=CC=C1)C2=CC3=C(C=C2)N=C(S3)C4=NC(CS4)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CC1=CC=CC=C1)C2=CC3=C(C=C2)N=C(S3)C4=NC(CS4)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 119 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.07621914 26 1 0 1 0 0 0 0 1 -1