65979872 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 16 8 8 7 7 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 2 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 14 14 15 16 16 17 17 18 18 19 12 14 13 31 13 8 9 11 12 15 7 8 10 20 9 21 22 23 24 25 26 13 27 28 12 29 30 15 16 17 18 32 19 33 19 34 35 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 6 7 8 10 20 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 4.6783 7.6982 8.7163 6.7619 4.6783 7.0983 7.9643 6.3551 7.7564 6.9938 6.2619 5.2619 7.8028 3.732 3.732 2.866 2.866 2 2 7.6183 8.2165 8.554 5.8182 5.9907 8.373 7.7564 6.3978 6.722 6.8445 6.1542 8.1998 2.866 2.866 1.4631 1.4631 2.9997 -2.8306 -1.4293 1.329 1.3902 -0.2537 0.2463 0.4154 1.2244 -1.2482 2.195 2.195 -1.836 2.695 1.695 3.195 1.195 2.695 1.695 -0.5914 -0.3201 0.4379 0.7254 -0.0862 1.2892 1.8444 -1.0774 -1.8055 2.407 2.8056 -3.195 3.815 0.575 3.005 1.385 8 8 8 8 3 8 8 8 8 8 8 1 1 5 5 6 14 14 15 16 17 18 12 14 12 15 10 15 16 17 18 19 19 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 339 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0733000400000000000000000000000000162C0000030000000000000005801F000001E04000800000D08C1D60430C9B3081208AC0124F24C0083F0A0610A3848983D3864980860B2E09191946008648000E8C807BC11020A00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(1,3-benzothiazol-2-ylmethyl)-3-pyrrolidinyl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H16N2O2S/c17-14(18)7-10-5-6-16(8-10)9-13-15-11-3-1-2-4-12(11)19-13/h1-4,10H,5-9H2,(H,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KCDIGNPMGDBEBD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.09324893 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H16N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.36 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CC1CC(=O)O)CC2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CC1CC(=O)O)CC2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.09324893 19 1 0 1 0 0 0 0 1 -1