(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one

C25H16N2O4S2 — CID 1033639

About (2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one

(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 1033639) has the molecular formula C25H16N2O4S2 and a molecular weight of 472.55 g/mol. Its IUPAC name is (2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: (2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one
• PubChem CID: 1033639
• Molecular Formula: C25H16N2O4S2
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.06
• IUPAC Name: (2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one
• SMILES: Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@H]3c3cccs3)sc2c1
• InChI: InChI=1S/C25H16N2O4S2/c1-13-8-9-15-19(11-13)33-25(26-15)27-21(18-7-4-10-32-18)20(23(29)24(27)30)22(28)17-12-14-5-2-3-6-16(14)31-17/h2-12,21,29H,1H3/t21-/m1/s1
• InChIKey: ARJORWNVUAKPRL-OAQYLSRUSA-N
• XLogP: 6.20
• TPSA: 83.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one (CID 1033639) is (2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one.

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

The canonical SMILES for (2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one is Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@H]3c3cccs3)sc2c1.

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

The InChIKey is ARJORWNVUAKPRL-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H16N2O4S2/c1-13-8-9-15-19(11-13)33-25(26-15)27-21(18-7-4-10-32-18)20(23(29)24(27)30)22(28)17-12-14-5-2-3-6-16(14)31-17/h2-12,21,29H,1H3/t21-/m1/s1.

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

(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 472.55 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 1033639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).