4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-thiophen-3-yl-2H-pyrrol-5-one

C22H16N2O6S3 — CID 58286156

About 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-thiophen-3-yl-2H-pyrrol-5-one

4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-thiophen-3-yl-2H-pyrrol-5-one (PubChem CID 58286156) has the molecular formula C22H16N2O6S3 and a molecular weight of 500.58 g/mol. Its IUPAC name is 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-thiophen-3-yl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-thiophen-3-yl-2H-pyrrol-5-one
• PubChem CID: 58286156
• Molecular Formula: C22H16N2O6S3
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.02
• IUPAC Name: 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-thiophen-3-yl-2H-pyrrol-5-one
• SMILES: Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(S(C)(=O)=O)cc4s3)C2c2ccsc2)o1
• InChI: InChI=1S/C22H16N2O6S3/c1-11-3-6-15(30-11)19(25)17-18(12-7-8-31-10-12)24(21(27)20(17)26)22-23-14-5-4-13(33(2,28)29)9-16(14)32-22/h3-10,18,26H,1-2H3
• InChIKey: QGOZFRQPMHKQQK-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 117.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-thiophen-3-yl-2H-pyrrol-5-one (CID 58286156) is 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-thiophen-3-yl-2H-pyrrol-5-one.

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

The canonical SMILES for 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-thiophen-3-yl-2H-pyrrol-5-one is Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(S(C)(=O)=O)cc4s3)C2c2ccsc2)o1.

What is the InChIKey of 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-thiophen-3-yl-2H-pyrrol-5-one?

The InChIKey is QGOZFRQPMHKQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O6S3/c1-11-3-6-15(30-11)19(25)17-18(12-7-8-31-10-12)24(21(27)20(17)26)22-23-14-5-4-13(33(2,28)29)9-16(14)32-22/h3-10,18,26H,1-2H3.

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

4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-thiophen-3-yl-2H-pyrrol-5-one has a molecular weight of 500.58 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-thiophen-3-yl-2H-pyrrol-5-one is sourced from PubChem (CID 58286156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).