1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-2H-pyrrol-5-one

C27H37N3O5S — CID 4735238

About 1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-2H-pyrrol-5-one

1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-2H-pyrrol-5-one (PubChem CID 4735238) has the molecular formula C27H37N3O5S and a molecular weight of 515.68 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-2H-pyrrol-5-one
• PubChem CID: 4735238
• Molecular Formula: C27H37N3O5S
• Molecular Weight: 515.68 g/mol
• Exact Mass: 515.25
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-2H-pyrrol-5-one
• SMILES: CCOc1cc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)ccc1OCCC(C)C
• InChI: InChI=1S/C27H37N3O5S/c1-8-34-21-15-19(9-10-20(21)35-14-11-16(2)3)23-22(24(31)26-17(4)28-18(5)36-26)25(32)27(33)30(23)13-12-29(6)7/h9-10,15-16,23,32H,8,11-14H2,1-7H3
• InChIKey: WAQJRBWAOLZVDD-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.68
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-2H-pyrrol-5-one?

The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-2H-pyrrol-5-one (CID 4735238) is 1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-2H-pyrrol-5-one.

What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-2H-pyrrol-5-one?

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-2H-pyrrol-5-one is CCOc1cc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)ccc1OCCC(C)C.

What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-2H-pyrrol-5-one?

The InChIKey is WAQJRBWAOLZVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O5S/c1-8-34-21-15-19(9-10-20(21)35-14-11-16(2)3)23-22(24(31)26-17(4)28-18(5)36-26)25(32)27(33)30(23)13-12-29(6)7/h9-10,15-16,23,32H,8,11-14H2,1-7H3.

What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-2H-pyrrol-5-one?

1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 515.68 g/mol, XLogP of 4.72, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 4735238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).