67562277 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 16 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 1 1 2 2 3 3 4 4 5 6 6 7 8 8 9 10 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 4 9 7 14 5 9 5 6 8 7 21 10 10 22 11 23 13 24 13 15 16 25 17 26 27 18 28 19 29 30 31 32 20 33 20 34 35 1 1 1 1 1 2 2 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 11 9 24 13 25 12 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 7.2764 3.732 7.2764 6.3301 6.3301 5.4641 4.5981 5.4641 7.86 4.5981 8.86 10.36 9.36 2.866 10.86 10.86 2 11.86 11.86 12.36 5.4641 5.4641 4.0611 9.17 9.05 2.4675 3.2646 10.55 10.55 2.31 1.4631 1.69 12.17 12.17 12.98 1.1708 1.366 -0.4387 0.866 -0.134 1.366 0.866 -0.634 0.366 -0.134 0.366 -0.5 -0.5 0.866 -1.366 0.366 1.366 -1.366 0.366 -0.5 1.986 -1.254 -0.444 0.903 -1.0369 0.3911 0.3911 -1.903 0.903 1.903 1.676 0.8291 -1.903 0.903 -0.5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 4 4 5 6 7 8 12 12 15 16 18 19 4 9 5 9 5 6 8 7 10 10 15 16 18 19 20 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 327 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A200040000000000000000000000000016000000030600000000000005801F400001E04000000000C0CA1DE0232C7B2081408A4032462440083F8A0612A3848983C366C980C26A2E4B19B863828E4C011E8E807B0C0000E00400004000001000080000800000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-ethoxy-2-[(E)-styryl]-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-ethoxy-2-[(E)-2-phenylethenyl]-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-ethoxy-2-[(<I>E</I>)-2-phenylethenyl]-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-ethoxy-2-[(E)-2-phenylethenyl]-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-ethoxy-2-[(E)-2-phenylethenyl]-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-ethoxy-2-[(E)-styryl]-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H15NOS/c1-2-19-14-9-10-15-16(12-14)20-17(18-15)11-8-13-6-4-3-5-7-13/h3-12H,2H2,1H3/b11-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VZSXXBJTMVCSHO-DHZHZOJOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 281.08743528 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H15NOS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 281.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC2=C(C=C1)N=C(S2)C=CC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC2=C(C=C1)N=C(S2)/C=C/C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 50.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 281.08743528 20 0 0 0 1 1 0 0 1 -1