4-hydroxy-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one

C26H22N2O4S2 — CID 108722560

About 4-hydroxy-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one

4-hydroxy-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 108722560) has the molecular formula C26H22N2O4S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 4-hydroxy-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
• PubChem CID: 108722560
• Molecular Formula: C26H22N2O4S2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.10
• IUPAC Name: 4-hydroxy-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
• SMILES: COc1cc2sc(N3C(=O)C(O)=C(C(=O)CCc4ccccc4)C3c3cccs3)nc2cc1C
• InChI: InChI=1S/C26H22N2O4S2/c1-15-13-17-21(14-19(15)32-2)34-26(27-17)28-23(20-9-6-12-33-20)22(24(30)25(28)31)18(29)11-10-16-7-4-3-5-8-16/h3-9,12-14,23,30H,10-11H2,1-2H3
• InChIKey: IXUOFZRYIRGHIG-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one (CID 108722560) is 4-hydroxy-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one.

What is the SMILES notation for 4-hydroxy-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one?

The canonical SMILES for 4-hydroxy-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one is COc1cc2sc(N3C(=O)C(O)=C(C(=O)CCc4ccccc4)C3c3cccs3)nc2cc1C.

What is the InChIKey of 4-hydroxy-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one?

The InChIKey is IXUOFZRYIRGHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4S2/c1-15-13-17-21(14-19(15)32-2)34-26(27-17)28-23(20-9-6-12-33-20)22(24(30)25(28)31)18(29)11-10-16-7-4-3-5-8-16/h3-9,12-14,23,30H,10-11H2,1-2H3.

What are the key properties of 4-hydroxy-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one?

4-hydroxy-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 490.61 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108722560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).