1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one

C31H29N3O6S2 — CID 4733810

About 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 4733810) has the molecular formula C31H29N3O6S2 and a molecular weight of 603.72 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
• PubChem CID: 4733810
• Molecular Formula: C31H29N3O6S2
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.15
• IUPAC Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
• SMILES: CCOc1cc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)ccc1OCc1ccccc1
• InChI: InChI=1S/C31H29N3O6S2/c1-6-39-23-14-21(12-13-22(23)40-15-20-10-8-7-9-11-20)25-24(26(36)29-17(3)32-19(5)41-29)27(37)30(38)34(25)31-33-16(2)28(42-31)18(4)35/h7-14,25,37H,6,15H2,1-5H3
• InChIKey: CEFRBWYSMRMHHB-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 118.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?

The IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (CID 4733810) is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.

What is the SMILES notation for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?

The canonical SMILES for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is CCOc1cc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)ccc1OCc1ccccc1.

What is the InChIKey of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?

The InChIKey is CEFRBWYSMRMHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O6S2/c1-6-39-23-14-21(12-13-22(23)40-15-20-10-8-7-9-11-20)25-24(26(36)29-17(3)32-19(5)41-29)27(37)30(38)34(25)31-33-16(2)28(42-31)18(4)35/h7-14,25,37H,6,15H2,1-5H3.

What are the key properties of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 603.72 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 4733810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).