66443209 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 16 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 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 16 17 17 18 18 19 19 20 9 12 13 15 14 34 14 7 8 10 13 16 9 11 21 12 22 23 24 25 13 26 27 14 28 29 30 31 16 17 18 19 32 20 33 20 35 36 1 1 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 2 2 1 1 1 1 2 1 1 7 5 9 11 21 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 7.7619 4.6783 9.7619 9.7619 6.7619 4.6783 7.7619 6.2619 8.2619 6.2619 8.2619 6.7619 5.2619 9.2619 3.732 3.732 2.866 2.866 2 2 7.4519 5.7869 5.7869 8.7368 8.7368 6.8445 6.1542 8.3695 7.6793 6.1793 6.8695 2.866 2.866 10.3819 1.4631 1.4631 -1.799 1.6038 1.6651 -0.067 -0.067 -0.0057 -0.067 -0.933 -0.933 0.799 0.799 -1.799 0.799 0.799 1.299 0.299 1.799 -0.201 1.299 0.299 0.4699 -0.5345 -1.3315 -1.3315 -0.5345 1.0111 1.4096 1.4096 1.0111 -2.0111 -2.4096 2.419 -0.821 1.6651 1.609 -0.011 8 8 8 8 3 8 8 8 8 8 8 2 2 6 6 7 15 15 16 17 18 19 13 15 13 16 11 16 17 18 19 20 20 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 356 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 00000371E07330006000000000000000000000000001600000003C400000000000005801F000001E04000800000828C5D604B0C9B3081208AC0124F24C0083F0A0610A3848983D3864980860BAE09191946008668000E8C8071000000000000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-ylmethyl)thiomorpholin-3-yl]acetic 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)-3-thiomorpholinyl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-ylmethyl)thiomorpholin-3-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-ylmethyl)thiomorpholin-3-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-ylmethyl)thiomorpholin-3-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-ylmethyl)thiomorpholin-3-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H16N2O2S2/c17-14(18)7-10-9-19-6-5-16(10)8-13-15-11-3-1-2-4-12(11)20-13/h1-4,10H,5-9H2,(H,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VAEWLNGUOLNBET-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.06532010 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H16N2O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CSCC(N1CC2=NC3=CC=CC=C3S2)CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CSCC(N1CC2=NC3=CC=CC=C3S2)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.06532010 20 1 0 1 0 0 0 0 1 -1