56497105 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 44 45 46 47 16 16 8 8 8 7 7 6 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 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 12 13 13 14 15 15 15 16 16 17 17 18 19 19 19 20 20 22 22 23 24 24 25 25 26 26 27 20 21 21 22 10 15 12 16 14 8 11 14 21 23 9 28 29 10 13 12 19 30 31 17 18 32 20 16 33 34 35 36 18 37 38 39 40 41 42 43 23 24 25 26 44 27 45 27 46 47 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 2 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 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 44 45 46 47 5.9409 4.1671 9.4329 9.4329 7.673 6.8069 4.9718 7.673 7.673 8.539 5.9409 8.539 6.8069 6.8069 10.339 10.339 7.673 6.8069 5.0749 5.9409 5.0749 3.5 4 2.5 3.5 2 2.5 7.885 8.2835 6.3394 5.5424 6.27 10.548 10.9498 10.9498 10.548 7.673 6.27 4.7649 4.5379 5.3849 5.7288 5.3303 2.19 3.81 1.38 2.19 -1.7354 -1.8302 2.23 4.2993 -0.7354 0.7646 -3.2241 1.2646 2.2646 2.7646 1.2646 3.7646 2.7646 -0.2354 2.7438 3.7855 4.2646 3.7646 0.7646 -0.7354 -2.2354 -2.5673 -3.4333 -2.5673 -4.2993 -3.4333 -4.2993 0.682 1.3723 1.7396 1.7396 2.4546 2.1601 2.8499 3.6794 4.3692 4.8846 4.0746 1.3016 0.4546 0.2277 -0.1527 -0.843 -2.0303 -4.8362 -3.4333 -4.8362 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 9 9 10 12 13 17 22 22 23 24 25 26 21 22 21 23 10 13 12 17 18 18 23 24 25 26 27 27 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 510 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300060000000000000000000000000016000000034608000000000005891F400001E04000000000C0CE5DE06B2C7B3081408AC032572540083F9A0612A3848983C3EEC980D26A2E4B19B86382AE6C611CAE807B0C0300E00000100000841000000020000108200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-ethyl-acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-ylthio)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-ethylacetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-ylsulfanyl)-<I>N</I>-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-<I>N</I>-ethylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-ethylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-ethyl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-ylthio)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-ethyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H20N2O3S2/c1-2-22(12-14-6-5-8-16-19(14)25-11-10-24-16)18(23)13-26-20-21-15-7-3-4-9-17(15)27-20/h3-9H,2,10-13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BBDRNNGTRHTNOQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.09153485 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H20N2O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC1=C2C(=CC=C1)OCCO2)C(=O)CSC3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC1=C2C(=CC=C1)OCCO2)C(=O)CSC3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.09153485 27 0 0 0 0 0 0 0 1 -1