sodium;benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]propanoate;benzyl (2S)-3-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-(sulfamoylamino)propanoate;(4S)-1,1-dioxo-4-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,2,5-thiadiazolidin-3-one;methanolate;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;(4S)-4-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2-(6-phenyl-1,3-benzothiazol-2-yl)acetohydrazide

C128H122N23NaO28S9 — CID 159804530

About sodium;benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]propanoate;benzyl (2S)-3-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-(sulfamoylamino)propanoate;(4S)-1,1-dioxo-4-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,2,5-thiadiazolidin-3-one;methanolate;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;(4S)-4-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2-(6-phenyl-1,3-benzothiazol-2-yl)acetohydrazide

sodium;benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]propanoate;benzyl (2S)-3-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-(sulfamoylamino)propanoate;(4S)-1,1-dioxo-4-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,2,5-thiadiazolidin-3-one;methanolate;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;(4S)-4-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2-(6-phenyl-1,3-benzothiazol-2-yl)acetohydrazide (PubChem CID 159804530) has the molecular formula C128H122N23NaO28S9 and a molecular weight of 2742.11 g/mol. Its IUPAC name is sodium;benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]propanoate;benzyl (2S)-3-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-(sulfamoylamino)propanoate;(4S)-1,1-dioxo-4-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,2,5-thiadiazolidin-3-one;methanolate;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;(4S)-4-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2-(6-phenyl-1,3-benzothiazol-2-yl)acetohydrazide.

Molecular Properties

• Compound Name: sodium;benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]propanoate;benzyl (2S)-3-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-(sulfamoylamino)propanoate;(4S)-1,1-dioxo-4-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,2,5-thiadiazolidin-3-one;methanolate;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;(4S)-4-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2-(6-phenyl-1,3-benzothiazol-2-yl)acetohydrazide
• PubChem CID: 159804530
• Molecular Formula: C128H122N23NaO28S9
• Molecular Weight: 2742.11 g/mol
• Exact Mass: 2739.62
• IUPAC Name: sodium;benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]propanoate;benzyl (2S)-3-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-(sulfamoylamino)propanoate;(4S)-1,1-dioxo-4-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,2,5-thiadiazolidin-3-one;methanolate;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;(4S)-4-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2-(6-phenyl-1,3-benzothiazol-2-yl)acetohydrazide
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N[C@@H](Cc1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1)C(=O)OCc1ccccc1.CS(=O)(=O)C(c1nnc(C[C@@H]2NS(=O)(=O)NC2=O)o1)c1nc2ccc(-c3ccccc3)cc2s1.C[O-].NNC(=O)Cc1nc2ccc(-c3ccccc3)cc2s1.NS(=O)(=O)N[C@@H](Cc1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1)C(=O)OCc1ccccc1.O=C1NS(=O)(=O)N[C@H]1Cc1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1.[Na+]
• InChI: InChI=1S/C31H30N4O5S.C26H23N5O5S2.C20H17N5O6S3.C19H15N5O4S2.C16H21NO6.C15H13N3OS.CH3O.Na/c1-31(2,3)40-30(37)33-24(29(36)38-19-20-10-6-4-7-11-20)17-26-34-35-27(39-26)18-28-32-23-15-14-22(16-25(23)41-28)21-12-8-5-9-13-21;27-38(33,34)31-21(26(32)35-16-17-7-3-1-4-8-17)14-23-29-30-24(36-23)15-25-28-20-12-11-19(13-22(20)37-25)18-9-5-2-6-10-18;1-33(27,28)17(19-23-22-16(31-19)10-14-18(26)25-34(29,30)24-14)20-21-13-8-7-12(9-15(13)32-20)11-5-3-2-4-6-11;25-19-14(23-30(26,27)24-19)9-16-21-22-17(28-16)10-18-20-13-7-6-12(8-15(13)29-18)11-4-2-1-3-5-11;1-16(2,3)23-15(21)17-12(9-13(18)19)14(20)22-10-11-7-5-4-6-8-11;16-18-14(19)9-15-17-12-7-6-11(8-13(12)20-15)10-4-2-1-3-5-10;1-2;/h4-16,24H,17-19H2,1-3H3,(H,33,37);1-13,21,31H,14-16H2,(H2,27,33,34);2-9,14,17,24H,10H2,1H3,(H,25,26);1-8,14,23H,9-10H2,(H,24,25);4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,19);1-8H,9,16H2,(H,18,19);1H3;/q;;;;;;-1;+1/t24-;21-;14-,17?;14-;12-;;;/m00000.../s1
• InChIKey: NKFJCOHLCFVDPE-KYNRPIDBSA-N
• XLogP: 13.24
• TPSA: 748.04 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 46
• Rotatable Bonds: 39
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2742.11
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]propanoate;benzyl (2S)-3-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-(sulfamoylamino)propanoate;(4S)-1,1-dioxo-4-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,2,5-thiadiazolidin-3-one;methanolate;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;(4S)-4-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2-(6-phenyl-1,3-benzothiazol-2-yl)acetohydrazide?

The IUPAC name of sodium;benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]propanoate;benzyl (2S)-3-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-(sulfamoylamino)propanoate;(4S)-1,1-dioxo-4-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,2,5-thiadiazolidin-3-one;methanolate;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;(4S)-4-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2-(6-phenyl-1,3-benzothiazol-2-yl)acetohydrazide (CID 159804530) is sodium;benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]propanoate;benzyl (2S)-3-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-(sulfamoylamino)propanoate;(4S)-1,1-dioxo-4-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,2,5-thiadiazolidin-3-one;methanolate;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;(4S)-4-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2-(6-phenyl-1,3-benzothiazol-2-yl)acetohydrazide.

What is the SMILES notation for sodium;benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]propanoate;benzyl (2S)-3-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-(sulfamoylamino)propanoate;(4S)-1,1-dioxo-4-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,2,5-thiadiazolidin-3-one;methanolate;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;(4S)-4-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2-(6-phenyl-1,3-benzothiazol-2-yl)acetohydrazide?

The canonical SMILES for sodium;benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]propanoate;benzyl (2S)-3-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-(sulfamoylamino)propanoate;(4S)-1,1-dioxo-4-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,2,5-thiadiazolidin-3-one;methanolate;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;(4S)-4-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2-(6-phenyl-1,3-benzothiazol-2-yl)acetohydrazide is CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N[C@@H](Cc1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1)C(=O)OCc1ccccc1.CS(=O)(=O)C(c1nnc(C[C@@H]2NS(=O)(=O)NC2=O)o1)c1nc2ccc(-c3ccccc3)cc2s1.C[O-].NNC(=O)Cc1nc2ccc(-c3ccccc3)cc2s1.NS(=O)(=O)N[C@@H](Cc1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1)C(=O)OCc1ccccc1.O=C1NS(=O)(=O)N[C@H]1Cc1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1.[Na+].

What is the InChIKey of sodium;benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]propanoate;benzyl (2S)-3-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-(sulfamoylamino)propanoate;(4S)-1,1-dioxo-4-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,2,5-thiadiazolidin-3-one;methanolate;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;(4S)-4-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2-(6-phenyl-1,3-benzothiazol-2-yl)acetohydrazide?

The InChIKey is NKFJCOHLCFVDPE-KYNRPIDBSA-N. The full InChI is InChI=1S/C31H30N4O5S.C26H23N5O5S2.C20H17N5O6S3.C19H15N5O4S2.C16H21NO6.C15H13N3OS.CH3O.Na/c1-31(2,3)40-30(37)33-24(29(36)38-19-20-10-6-4-7-11-20)17-26-34-35-27(39-26)18-28-32-23-15-14-22(16-25(23)41-28)21-12-8-5-9-13-21;27-38(33,34)31-21(26(32)35-16-17-7-3-1-4-8-17)14-23-29-30-24(36-23)15-25-28-20-12-11-19(13-22(20)37-25)18-9-5-2-6-10-18;1-33(27,28)17(19-23-22-16(31-19)10-14-18(26)25-34(29,30)24-14)20-21-13-8-7-12(9-15(13)32-20)11-5-3-2-4-6-11;25-19-14(23-30(26,27)24-19)9-16-21-22-17(28-16)10-18-20-13-7-6-12(8-15(13)29-18)11-4-2-1-3-5-11;1-16(2,3)23-15(21)17-12(9-13(18)19)14(20)22-10-11-7-5-4-6-8-11;16-18-14(19)9-15-17-12-7-6-11(8-13(12)20-15)10-4-2-1-3-5-10;1-2;/h4-16,24H,17-19H2,1-3H3,(H,33,37);1-13,21,31H,14-16H2,(H2,27,33,34);2-9,14,17,24H,10H2,1H3,(H,25,26);1-8,14,23H,9-10H2,(H,24,25);4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,19);1-8H,9,16H2,(H,18,19);1H3;/q;;;;;;-1;+1/t24-;21-;14-,17?;14-;12-;;;/m00000.../s1.

What are the key properties of sodium;benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]propanoate;benzyl (2S)-3-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-(sulfamoylamino)propanoate;(4S)-1,1-dioxo-4-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,2,5-thiadiazolidin-3-one;methanolate;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;(4S)-4-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2-(6-phenyl-1,3-benzothiazol-2-yl)acetohydrazide?

sodium;benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]propanoate;benzyl (2S)-3-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-(sulfamoylamino)propanoate;(4S)-1,1-dioxo-4-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,2,5-thiadiazolidin-3-one;methanolate;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;(4S)-4-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2-(6-phenyl-1,3-benzothiazol-2-yl)acetohydrazide has a molecular weight of 2742.11 g/mol, XLogP of 13.24, 39 rotatable bonds, 11 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]propanoate;benzyl (2S)-3-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-(sulfamoylamino)propanoate;(4S)-1,1-dioxo-4-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,2,5-thiadiazolidin-3-one;methanolate;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;(4S)-4-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2-(6-phenyl-1,3-benzothiazol-2-yl)acetohydrazide is sourced from PubChem (CID 159804530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).