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

C27H24N2O5S — CID 3696732

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

1-(6-ethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-propoxyphenyl)-2H-pyrrol-5-one (PubChem CID 3696732) has the molecular formula C27H24N2O5S and a molecular weight of 488.57 g/mol. Its IUPAC name is 1-(6-ethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-propoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(6-ethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-propoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 3696732
• Molecular Formula: C27H24N2O5S
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.14
• IUPAC Name: 1-(6-ethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-propoxyphenyl)-2H-pyrrol-5-one
• SMILES: CCCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)c1
• InChI: InChI=1S/C27H24N2O5S/c1-3-12-33-18-8-5-7-17(15-18)23-22(24(30)20-9-6-13-34-20)25(31)26(32)29(23)27-28-19-11-10-16(4-2)14-21(19)35-27/h5-11,13-15,23,31H,3-4,12H2,1-2H3
• InChIKey: QKQNHLQTBLJEOR-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(6-ethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-propoxyphenyl)-2H-pyrrol-5-one (CID 3696732) is 1-(6-ethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-propoxyphenyl)-2H-pyrrol-5-one.

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

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

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

The InChIKey is QKQNHLQTBLJEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5S/c1-3-12-33-18-8-5-7-17(15-18)23-22(24(30)20-9-6-13-34-20)25(31)26(32)29(23)27-28-19-11-10-16(4-2)14-21(19)35-27/h5-11,13-15,23,31H,3-4,12H2,1-2H3.

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

1-(6-ethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-propoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 488.57 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-ethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-propoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3696732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).