40650983 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 16 8 8 8 8 7 7 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 4 -1 7 1 1 1 2 2 3 4 5 6 6 7 8 8 8 9 9 9 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 21 21 22 23 23 24 24 10 13 20 39 20 7 7 10 14 25 9 10 12 11 26 27 20 28 29 15 30 14 18 19 16 17 23 31 24 32 21 33 22 34 22 37 38 25 35 25 36 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 8 9 10 12 15 30 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 4.6783 6.2619 7.7619 11.2619 11.2619 4.6783 10.7619 6.2619 6.7619 5.2619 6.2619 6.7619 3.732 3.732 7.7619 8.2619 8.2619 2.866 2.866 6.7619 2 2 9.2619 9.2619 9.7619 7.2368 7.2368 5.7869 5.7869 6.4519 7.9519 7.9519 2.866 2.866 9.5719 9.5719 1.4631 1.4631 6.5719 -0.3298 2.3296 1.4636 -2.8665 -1.1345 -1.9392 -2.0005 -1.1345 -0.2685 -1.1345 0.5976 -2.0005 -0.6345 -1.6345 -2.0005 -1.1345 -2.8665 -0.1345 -2.1345 1.4636 -0.6345 -1.6345 -1.1345 -2.8665 -2.0005 -0.667 0.1301 0.9961 0.199 -2.5375 -0.5976 -3.4035 0.4855 -2.7545 -0.5976 -3.4035 -0.3245 -1.9445 2.8665 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 13 13 14 15 15 16 17 18 19 21 23 24 10 13 10 14 14 18 19 16 17 23 24 21 22 22 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 526 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B380040000000000000000000000000016000000030600000000000005801F400001E04040800000C0881DE0030C9B2185208AD0324F24F0083F0A0610A3868983D30649A0820B2E09191846008648000E8C8079891020E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-4-(1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pent-4-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-4-(1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)-4-pentenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-4-(1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pent-4-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-4-(1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pent-4-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-4-(1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pent-4-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-4-(1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pent-4-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H14N2O4S/c21-17(22)10-7-13(11-12-5-8-14(9-6-12)20(23)24)18-19-15-3-1-2-4-16(15)25-18/h1-6,8-9,11H,7,10H2,(H,21,22)/b13-11+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BYLOOVVAVCJDDJ-ACCUITESSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 354.06742811 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H14N2O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 354.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)N=C(S2)C(=CC3=CC=C(C=C3)[N+](=O)[O-])CCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)N=C(S2)/C(=C/C3=CC=C(C=C3)[N+](=O)[O-])/CCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 124 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 354.06742811 25 0 0 0 1 1 0 0 1 -1