62309684 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 16 8 8 7 7 7 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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 16 16 17 18 18 19 19 20 20 21 14 16 15 36 15 7 8 11 9 10 12 14 17 9 22 23 10 24 25 26 27 28 29 13 15 30 14 31 32 33 34 35 17 18 19 20 37 21 38 21 39 40 1 1 1 1 2 1 1 1 1 1 1 2 1 1 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 11 4 13 15 30 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 4.6783 9.7619 9.7619 7.7619 6.7619 4.6783 8.2619 6.7619 7.7619 6.2619 8.2619 6.2619 7.7619 5.2619 9.2619 3.732 3.732 2.866 2.866 2 2 8.7368 8.7368 6.1793 6.8695 8.3445 7.6542 5.7869 5.7869 7.6419 6.8445 6.1542 7.2249 7.4519 8.2988 10.3819 2.866 2.866 1.4631 1.4631 2.4698 -2.6651 -0.933 -0.933 0.799 0.8603 -0.067 -0.933 0.799 -0.067 -1.799 1.6651 -2.6651 1.6651 -1.799 2.1651 1.1651 2.6651 0.6651 2.1651 1.1651 -0.4655 0.3315 -1.1451 -1.5436 1.0111 1.4096 0.3315 -0.4655 -1.799 1.8771 2.2756 -2.3551 -3.202 -2.9751 -2.6651 3.2851 0.0451 2.4751 0.8551 8 8 8 8 3 8 8 8 8 8 8 1 1 6 6 11 16 16 17 18 19 20 14 16 14 17 13 17 18 19 20 21 21 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 374 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07330004000000000000000000000000001600000003C400000000000005801F000001E04000800000828C1D60432C9B3081208AC0124F24C0083F0A0610A3848983DB864980A60A2E091B1946008608000F8C8071000000000000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazinyl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazino]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H19N3O2S/c1-11(15(19)20)18-8-6-17(7-9-18)10-14-16-12-4-2-3-5-13(12)21-14/h2-5,11H,6-10H2,1H3,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BVGNLNHVVUCPDU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.11979803 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H19N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)O)N1CCN(CC1)CC2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)O)N1CCN(CC1)CC2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 84.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.11979803 21 1 0 1 0 0 0 0 1 -1