52693653 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 8 8 8 8 7 7 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 4 -1 7 1 1 1 2 2 3 3 4 5 6 6 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 21 21 22 22 23 24 17 19 8 11 10 12 7 7 16 19 23 9 10 13 15 14 12 25 26 27 28 18 29 18 30 20 31 17 21 22 32 20 33 23 34 24 35 24 36 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 15 9 31 20 33 19 2 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 2.1953 5.626 5.626 3.5 5 3.8047 4 4.732 3.866 4.732 6.5321 6.5321 3 3.866 3.866 3.5 2.5 3 3 3 4 2 3.5 2.5 6.7411 7.1429 7.1429 6.7411 2.4631 3.866 4.403 2.4631 2.4631 4.62 1.38 2.19 -0.354 2.695 4.7643 -4.7643 -3.8983 -0.354 -3.8983 3.2296 2.7296 4.2296 3.2088 4.2504 3.2296 4.7296 1.7296 -1.3002 -1.3002 4.2296 0.2296 1.2296 -2.1662 -2.1662 -3.0322 -3.0322 2.6251 3.3149 4.1444 4.8341 2.9196 5.3496 1.4196 4.5396 1.5396 -2.1662 -2.1662 -3.5692 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 8 8 9 10 13 14 16 16 17 21 22 23 17 19 16 19 9 10 13 14 18 18 17 21 22 23 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 498 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B380040000000000000000000000000016000000034608000000000005891F400001E04040000000C0CA1DE0230C7B2185408A5032462470083F8A0612A3868983C36EC9A0D26A2E4F1DB863C2AE4C011EAE80790C0300E00040100040841000008020008108200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)vinyl]-5-nitro-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethenyl]-5-nitro-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(<I>E</I>)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethenyl]-5-nitro-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethenyl]-5-nitro-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethenyl]-5-nitro-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)vinyl]-5-nitro-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H12N2O4S/c20-19(21)12-5-6-15-13(10-12)18-16(24-15)7-4-11-2-1-3-14-17(11)23-9-8-22-14/h1-7,10H,8-9H2/b7-4+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CJUVROGERXLVCY-QPJJXVBHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.05177804 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H12N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COC2=C(C=CC=C2O1)C=CC3=NC4=C(S3)C=CC(=C4)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COC2=C(C=CC=C2O1)/C=C/C3=NC4=C(S3)C=CC(=C4)[N+](=O)[O-] 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 2021.05.07 340.05177804 24 0 0 0 1 1 0 0 1 -1