701067 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 16 16 16 8 8 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 2 2 3 3 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 16 16 17 18 18 19 19 20 20 21 4 5 7 10 9 15 15 16 15 17 8 11 9 12 10 22 13 23 14 24 14 25 26 17 18 19 20 27 21 28 21 29 30 2 2 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 2 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 4.6783 4.9889 6.7044 5.4883 4.3709 6.3726 3.732 3.732 4.6783 5.2619 2.866 2.866 2 2 5.9674 7.5675 7.3613 8.518 8.1056 9.2623 9.0561 5.8819 2.866 2.866 1.4631 1.4631 8.6459 7.9777 9.8516 9.5176 -1.6436 0.9164 0.4555 -2.23 -2.5952 2.0304 -1.3389 -0.3389 -0.0341 -0.8389 -1.8389 0.1611 -1.3389 -0.3389 1.1226 0.9488 1.9273 0.6382 2.5952 1.306 2.2845 -0.8389 -2.4589 0.7811 -1.6489 -0.0289 0.0315 3.2019 1.1134 2.6986 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 6 7 7 8 11 12 13 16 16 17 18 19 20 15 16 15 17 8 11 12 13 14 14 17 18 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 540 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C072300060000000000000000000000000016200000030600000000000005801F400001C04000000000C08855E00B0C1B208100AA40324624470C3F1A0610A3848983C3064980820A2E0919184200860800048C8071080000E00000000000401000000000000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1,3-benzothiazol-2-ylsulfanyl)benzothiophene 1,1-dioxide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1,3-benzothiazol-2-ylthio)-1-benzothiophene 1,1-dioxide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1,3-benzothiazol-2-ylsulfanyl)-1-benzothiophene 1,1-dioxide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1,3-benzothiazol-2-ylsulfanyl)-1-benzothiophene 1,1-dioxide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1,3-benzothiazol-2-ylsulfanyl)-1-benzothiophene 1,1-dioxide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1,3-benzothiazol-2-ylthio)benzothiophene 1,1-dioxide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H9NO2S3/c17-21(18)9-13(10-5-1-4-8-14(10)21)20-15-16-11-6-2-3-7-12(11)19-15/h1-9H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BKZOIKUBPIWBKV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 330.97954205 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H9NO2S3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=CS2(=O)=O)SC3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=CS2(=O)=O)SC3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 109 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 330.97954205 21 0 0 0 0 0 0 0 1 1