66422175 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 16 16 8 8 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 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 14 16 16 17 18 18 19 19 20 20 21 10 12 13 16 15 37 15 7 8 9 13 17 10 11 22 13 14 23 12 24 25 26 27 15 28 29 30 31 32 33 34 17 18 19 20 35 21 36 21 38 39 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 1 1 1 2 2 1 1 1 1 2 1 1 7 5 10 11 22 3 1 8 5 13 14 23 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 7.7619 4.6783 9.7619 9.7619 6.7619 4.6783 7.7619 6.2619 6.2619 8.2619 8.2619 6.7619 5.2619 6.7619 9.2619 3.732 3.732 2.866 2.866 2 2 7.4519 6.8819 5.7869 5.7869 8.7368 8.7368 8.3695 7.6793 6.1793 6.8695 7.2988 7.0719 6.2249 2.866 2.866 10.3819 1.4631 1.4631 -1.799 1.6038 1.6651 -0.067 -0.067 -0.0057 -0.067 0.799 -0.933 -0.933 0.799 -1.799 0.799 1.6651 0.799 1.299 0.299 1.799 -0.201 1.299 0.299 0.4699 0.799 -0.5345 -1.3315 -1.3315 -0.5345 1.4096 1.0111 -2.0111 -2.4096 1.3551 2.202 1.9751 2.419 -0.821 1.6651 1.609 -0.011 8 8 8 8 3 3 8 8 8 8 8 8 2 2 6 6 7 8 16 16 17 18 19 20 13 16 13 17 11 14 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 2021.05.07 383 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 00000371E07330006000000000000000000000000001600000003C400000000000005801F000001E04000800000828C5D604B2C9B3081208AC0124F24C0083F0A0610A3848983D3864980860BAE09191946008668000E8C8071000000000000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[1-(1,3-benzothiazol-2-yl)ethyl]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-(1,3-benzothiazol-2-yl)ethyl]-3-thiomorpholinyl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[1-(1,3-benzothiazol-2-yl)ethyl]thiomorpholin-3-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[1-(1,3-benzothiazol-2-yl)ethyl]thiomorpholin-3-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[1-(1,3-benzothiazol-2-yl)ethyl]thiomorpholin-3-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[1-(1,3-benzothiazol-2-yl)ethyl]thiomorpholin-3-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H18N2O2S2/c1-10(15-16-12-4-2-3-5-13(12)21-15)17-6-7-20-9-11(17)8-14(18)19/h2-5,10-11H,6-9H2,1H3,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SLCLXNHDXQLSNB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.08097017 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H18N2O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=NC2=CC=CC=C2S1)N3CCSCC3CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=NC2=CC=CC=C2S1)N3CCSCC3CC(=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 2021.05.07 322.08097017 21 2 0 2 0 0 0 0 1 -1