3-(furan-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one

C26H22N2O5S — CID 3385026

About 3-(furan-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one

3-(furan-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one (PubChem CID 3385026) has the molecular formula C26H22N2O5S and a molecular weight of 474.54 g/mol. Its IUPAC name is 3-(furan-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(furan-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 3385026
• Molecular Formula: C26H22N2O5S
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.12
• IUPAC Name: 3-(furan-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one
• SMILES: CCCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1
• InChI: InChI=1S/C26H22N2O5S/c1-3-11-32-17-7-4-6-16(14-17)22-21(23(29)19-8-5-12-33-19)24(30)25(31)28(22)26-27-18-10-9-15(2)13-20(18)34-26/h4-10,12-14,22,30H,3,11H2,1-2H3
• InChIKey: BHAOEAKNLFFILM-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 92.87 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	474.54
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(furan-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one (CID 3385026) is 3-(furan-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(furan-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one is CCCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1.

What is the InChIKey of 3-(furan-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one?

The InChIKey is BHAOEAKNLFFILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5S/c1-3-11-32-17-7-4-6-16(14-17)22-21(23(29)19-8-5-12-33-19)24(30)25(31)28(22)26-27-18-10-9-15(2)13-20(18)34-26/h4-10,12-14,22,30H,3,11H2,1-2H3.

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

3-(furan-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 474.54 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(furan-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3385026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).