2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazole-4,7-diol;1-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxy-1,3-benzothiazol-4-yl] 4-O-(1-prop-2-enoyloxypropan-2-yl) butanedioate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-4-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxy-1,3-benzothiazol-7-yl] 1-O-(2-prop-2-enoyloxypropyl) butanedioate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxy-1,3-benzothiazol-4-yl] 1-O-(2-prop-2-enoyloxypropyl) butanedioate;4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoic acid;4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoic acid

C148H152N4O54S4 — CID 157147589

About 2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazole-4,7-diol;1-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxy-1,3-benzothiazol-4-yl] 4-O-(1-prop-2-enoyloxypropan-2-yl) butanedioate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-4-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxy-1,3-benzothiazol-7-yl] 1-O-(2-prop-2-enoyloxypropyl) butanedioate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxy-1,3-benzothiazol-4-yl] 1-O-(2-prop-2-enoyloxypropyl) butanedioate;4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoic acid;4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoic acid

2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazole-4,7-diol;1-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxy-1,3-benzothiazol-4-yl] 4-O-(1-prop-2-enoyloxypropan-2-yl) butanedioate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-4-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxy-1,3-benzothiazol-7-yl] 1-O-(2-prop-2-enoyloxypropyl) butanedioate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxy-1,3-benzothiazol-4-yl] 1-O-(2-prop-2-enoyloxypropyl) butanedioate;4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoic acid;4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoic acid (PubChem CID 157147589) has the molecular formula C148H152N4O54S4 and a molecular weight of 2979.09 g/mol. Its IUPAC name is 2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazole-4,7-diol;1-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxy-1,3-benzothiazol-4-yl] 4-O-(1-prop-2-enoyloxypropan-2-yl) butanedioate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-4-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxy-1,3-benzothiazol-7-yl] 1-O-(2-prop-2-enoyloxypropyl) butanedioate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxy-1,3-benzothiazol-4-yl] 1-O-(2-prop-2-enoyloxypropyl) butanedioate;4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoic acid;4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoic acid.

Molecular Properties

• Compound Name: 2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazole-4,7-diol;1-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxy-1,3-benzothiazol-4-yl] 4-O-(1-prop-2-enoyloxypropan-2-yl) butanedioate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-4-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxy-1,3-benzothiazol-7-yl] 1-O-(2-prop-2-enoyloxypropyl) butanedioate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxy-1,3-benzothiazol-4-yl] 1-O-(2-prop-2-enoyloxypropyl) butanedioate;4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoic acid;4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoic acid
• PubChem CID: 157147589
• Molecular Formula: C148H152N4O54S4
• Molecular Weight: 2979.09 g/mol
• Exact Mass: 2976.82
• IUPAC Name: 2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazole-4,7-diol;1-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxy-1,3-benzothiazol-4-yl] 4-O-(1-prop-2-enoyloxypropan-2-yl) butanedioate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-4-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxy-1,3-benzothiazol-7-yl] 1-O-(2-prop-2-enoyloxypropyl) butanedioate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxy-1,3-benzothiazol-4-yl] 1-O-(2-prop-2-enoyloxypropyl) butanedioate;4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoic acid;4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoic acid
• SMILES: C=CC(=O)OC(C)COC(=O)CCC(=O)O.C=CC(=O)OC(C)COC(=O)CCC(=O)Oc1ccc(OC(=O)CCC(=O)OCC(C)OC(=O)C=C)c2sc(-c3cc4c(C)cc(C)cc4o3)nc12.C=CC(=O)OCC(C)OC(=O)CCC(=O)O.C=CC(=O)OCC(C)OC(=O)CCC(=O)Oc1ccc(OC(=O)CCC(=O)OC(C)COC(=O)C=C)c2sc(-c3cc4c(C)cc(C)cc4o3)nc12.C=CC(=O)OCC(C)OC(=O)CCC(=O)Oc1ccc(OC(=O)CCC(=O)OCC(C)OC(=O)C=C)c2sc(-c3cc4c(C)cc(C)cc4o3)nc12.Cc1cc(C)c2cc(-c3nc4c(O)ccc(O)c4s3)oc2c1
• InChI: InChI=1S/3C37H37NO13S.C17H13NO3S.2C10H14O6/c1-7-29(39)47-22(5)18-45-31(41)11-13-33(43)50-25-9-10-26(51-34(44)14-12-32(42)46-19-23(6)48-30(40)8-2)36-35(25)38-37(52-36)28-17-24-21(4)15-20(3)16-27(24)49-28;1-7-29(39)45-18-22(5)47-31(41)11-13-33(43)50-25-9-10-26(51-34(44)14-12-32(42)48-23(6)19-46-30(40)8-2)36-35(25)38-37(52-36)28-17-24-21(4)15-20(3)16-27(24)49-28;1-7-29(39)45-18-23(6)48-32(42)13-14-33(43)50-25-9-10-26(51-34(44)12-11-31(41)46-19-22(5)47-30(40)8-2)36-35(25)38-37(52-36)28-17-24-21(4)15-20(3)16-27(24)49-28;1-8-5-9(2)10-7-14(21-13(10)6-8)17-18-15-11(19)3-4-12(20)16(15)22-17;1-3-9(13)16-7(2)6-15-10(14)5-4-8(11)12;1-3-9(13)15-6-7(2)16-10(14)5-4-8(11)12/h3*7-10,15-17,22-23H,1-2,11-14,18-19H2,3-6H3;3-7,19-20H,1-2H3;2*3,7H,1,4-6H2,2H3,(H,11,12)
• InChIKey: AKWNQAOSCHYURY-UHFFFAOYSA-N
• XLogP: 23.82
• TPSA: 797.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 60
• Rotatable Bonds: 66
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2979.09
LogP ≤ 5	23.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	60

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazole-4,7-diol;1-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxy-1,3-benzothiazol-4-yl] 4-O-(1-prop-2-enoyloxypropan-2-yl) butanedioate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-4-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxy-1,3-benzothiazol-7-yl] 1-O-(2-prop-2-enoyloxypropyl) butanedioate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxy-1,3-benzothiazol-4-yl] 1-O-(2-prop-2-enoyloxypropyl) butanedioate;4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoic acid;4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoic acid?

The IUPAC name of 2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazole-4,7-diol;1-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxy-1,3-benzothiazol-4-yl] 4-O-(1-prop-2-enoyloxypropan-2-yl) butanedioate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-4-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxy-1,3-benzothiazol-7-yl] 1-O-(2-prop-2-enoyloxypropyl) butanedioate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxy-1,3-benzothiazol-4-yl] 1-O-(2-prop-2-enoyloxypropyl) butanedioate;4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoic acid;4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoic acid (CID 157147589) is 2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazole-4,7-diol;1-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxy-1,3-benzothiazol-4-yl] 4-O-(1-prop-2-enoyloxypropan-2-yl) butanedioate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-4-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxy-1,3-benzothiazol-7-yl] 1-O-(2-prop-2-enoyloxypropyl) butanedioate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxy-1,3-benzothiazol-4-yl] 1-O-(2-prop-2-enoyloxypropyl) butanedioate;4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoic acid;4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoic acid.

What is the SMILES notation for 2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazole-4,7-diol;1-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxy-1,3-benzothiazol-4-yl] 4-O-(1-prop-2-enoyloxypropan-2-yl) butanedioate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-4-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxy-1,3-benzothiazol-7-yl] 1-O-(2-prop-2-enoyloxypropyl) butanedioate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxy-1,3-benzothiazol-4-yl] 1-O-(2-prop-2-enoyloxypropyl) butanedioate;4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoic acid;4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoic acid?

The canonical SMILES for 2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazole-4,7-diol;1-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxy-1,3-benzothiazol-4-yl] 4-O-(1-prop-2-enoyloxypropan-2-yl) butanedioate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-4-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxy-1,3-benzothiazol-7-yl] 1-O-(2-prop-2-enoyloxypropyl) butanedioate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxy-1,3-benzothiazol-4-yl] 1-O-(2-prop-2-enoyloxypropyl) butanedioate;4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoic acid;4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoic acid is C=CC(=O)OC(C)COC(=O)CCC(=O)O.C=CC(=O)OC(C)COC(=O)CCC(=O)Oc1ccc(OC(=O)CCC(=O)OCC(C)OC(=O)C=C)c2sc(-c3cc4c(C)cc(C)cc4o3)nc12.C=CC(=O)OCC(C)OC(=O)CCC(=O)O.C=CC(=O)OCC(C)OC(=O)CCC(=O)Oc1ccc(OC(=O)CCC(=O)OC(C)COC(=O)C=C)c2sc(-c3cc4c(C)cc(C)cc4o3)nc12.C=CC(=O)OCC(C)OC(=O)CCC(=O)Oc1ccc(OC(=O)CCC(=O)OCC(C)OC(=O)C=C)c2sc(-c3cc4c(C)cc(C)cc4o3)nc12.Cc1cc(C)c2cc(-c3nc4c(O)ccc(O)c4s3)oc2c1.

What is the InChIKey of 2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazole-4,7-diol;1-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxy-1,3-benzothiazol-4-yl] 4-O-(1-prop-2-enoyloxypropan-2-yl) butanedioate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-4-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxy-1,3-benzothiazol-7-yl] 1-O-(2-prop-2-enoyloxypropyl) butanedioate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxy-1,3-benzothiazol-4-yl] 1-O-(2-prop-2-enoyloxypropyl) butanedioate;4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoic acid;4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoic acid?

The InChIKey is AKWNQAOSCHYURY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C37H37NO13S.C17H13NO3S.2C10H14O6/c1-7-29(39)47-22(5)18-45-31(41)11-13-33(43)50-25-9-10-26(51-34(44)14-12-32(42)46-19-23(6)48-30(40)8-2)36-35(25)38-37(52-36)28-17-24-21(4)15-20(3)16-27(24)49-28;1-7-29(39)45-18-22(5)47-31(41)11-13-33(43)50-25-9-10-26(51-34(44)14-12-32(42)48-23(6)19-46-30(40)8-2)36-35(25)38-37(52-36)28-17-24-21(4)15-20(3)16-27(24)49-28;1-7-29(39)45-18-23(6)48-32(42)13-14-33(43)50-25-9-10-26(51-34(44)12-11-31(41)46-19-22(5)47-30(40)8-2)36-35(25)38-37(52-36)28-17-24-21(4)15-20(3)16-27(24)49-28;1-8-5-9(2)10-7-14(21-13(10)6-8)17-18-15-11(19)3-4-12(20)16(15)22-17;1-3-9(13)16-7(2)6-15-10(14)5-4-8(11)12;1-3-9(13)15-6-7(2)16-10(14)5-4-8(11)12/h3*7-10,15-17,22-23H,1-2,11-14,18-19H2,3-6H3;3-7,19-20H,1-2H3;2*3,7H,1,4-6H2,2H3,(H,11,12).

What are the key properties of 2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazole-4,7-diol;1-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxy-1,3-benzothiazol-4-yl] 4-O-(1-prop-2-enoyloxypropan-2-yl) butanedioate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-4-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxy-1,3-benzothiazol-7-yl] 1-O-(2-prop-2-enoyloxypropyl) butanedioate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxy-1,3-benzothiazol-4-yl] 1-O-(2-prop-2-enoyloxypropyl) butanedioate;4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoic acid;4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoic acid?

2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazole-4,7-diol;1-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxy-1,3-benzothiazol-4-yl] 4-O-(1-prop-2-enoyloxypropan-2-yl) butanedioate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-4-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxy-1,3-benzothiazol-7-yl] 1-O-(2-prop-2-enoyloxypropyl) butanedioate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxy-1,3-benzothiazol-4-yl] 1-O-(2-prop-2-enoyloxypropyl) butanedioate;4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoic acid;4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoic acid has a molecular weight of 2979.09 g/mol, XLogP of 23.82, 66 rotatable bonds, 4 hydrogen bond donors, and 60 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazole-4,7-diol;1-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxy-1,3-benzothiazol-4-yl] 4-O-(1-prop-2-enoyloxypropan-2-yl) butanedioate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-4-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxy-1,3-benzothiazol-7-yl] 1-O-(2-prop-2-enoyloxypropyl) butanedioate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxy-1,3-benzothiazol-4-yl] 1-O-(2-prop-2-enoyloxypropyl) butanedioate;4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoic acid;4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoic acid is sourced from PubChem (CID 157147589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).