1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

C36H36N2O7S — CID 4864724

About 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 4864724) has the molecular formula C36H36N2O7S and a molecular weight of 640.76 g/mol. Its IUPAC name is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 4864724
• Molecular Formula: C36H36N2O7S
• Molecular Weight: 640.76 g/mol
• Exact Mass: 640.22
• IUPAC Name: 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• SMILES: CCOc1cc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)ccc1OCCC(C)C
• InChI: InChI=1S/C36H36N2O7S/c1-7-43-26-17-22(11-12-24(26)44-14-13-19(2)3)31-29(32(39)27-18-23-9-8-10-25(42-6)34(23)45-27)33(40)35(41)38(31)36-37-30-21(5)15-20(4)16-28(30)46-36/h8-12,15-19,31,40H,7,13-14H2,1-6H3
• InChIKey: CZAVMYHHPVKDSC-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 111.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.76
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (CID 4864724) is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is CCOc1cc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)ccc1OCCC(C)C.

What is the InChIKey of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is CZAVMYHHPVKDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O7S/c1-7-43-26-17-22(11-12-24(26)44-14-13-19(2)3)31-29(32(39)27-18-23-9-8-10-25(42-6)34(23)45-27)33(40)35(41)38(31)36-37-30-21(5)15-20(4)16-28(30)46-36/h8-12,15-19,31,40H,7,13-14H2,1-6H3.

What are the key properties of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 640.76 g/mol, XLogP of 8.27, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4864724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).