52693652 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 16 8 8 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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 17 18 18 19 19 20 20 21 14 16 5 8 7 9 15 16 6 7 10 12 11 9 22 23 24 25 13 26 13 27 17 28 29 15 18 19 17 30 20 31 21 32 21 33 34 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 12 6 28 17 30 16 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 2.1953 5.626 5.626 3.8047 4.732 3.866 4.732 6.5321 6.5321 3 3.866 3.866 3 2.5 3.5 3 3 2 4 2.5 3.5 6.7411 7.1429 7.1429 6.7411 2.4631 3.866 4.403 2.4631 2.4631 1.38 4.62 2.19 3.81 -1.22 1.829 3.8983 -1.22 2.3636 1.8636 3.3636 2.3428 3.3844 2.3636 3.8636 0.8636 3.3636 -2.1662 -2.1662 -0.6364 0.3636 -3.0322 -3.0322 -3.8983 -3.8983 1.7591 2.4489 3.2783 3.9681 2.0536 4.4836 0.5536 3.6736 0.6736 -3.0322 -3.0322 -4.4352 -4.4352 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 6 7 10 11 14 14 15 18 19 20 14 16 15 16 6 7 10 11 13 13 15 18 19 20 21 21 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 389 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371C07A300040000000000000000000000000016000000034608000000000005891F400001E04000000000C0CA1DE0230C7B2081408A4032462440083F8A0612A3848983C36EC980D26A2E4B19B86382AE4C011EAE80790C0300E00000100000841000000020000108200000000000000 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]-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]-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]-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]-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]-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]-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H13NO2S/c1-2-7-15-13(5-1)18-16(21-15)9-8-12-4-3-6-14-17(12)20-11-10-19-14/h1-9H,10-11H2/b9-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BMFLYYSMHWCZDR-CMDGGOBGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.06669983 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H13NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COC2=C(C=CC=C2O1)C=CC3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COC2=C(C=CC=C2O1)/C=C/C3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 59.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.06669983 21 0 0 0 1 1 0 0 1 -1