1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-2H-pyrrol-5-one

C28H37N3O5S — CID 4735808

About 1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-2H-pyrrol-5-one

1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 4735808) has the molecular formula C28H37N3O5S and a molecular weight of 527.69 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
• PubChem CID: 4735808
• Molecular Formula: C28H37N3O5S
• Molecular Weight: 527.69 g/mol
• Exact Mass: 527.25
• IUPAC Name: 1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
• SMILES: C=CCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(CC)CC)cc1OCC
• InChI: InChI=1S/C28H37N3O5S/c1-7-16-36-21-13-12-20(17-22(21)35-10-4)24-23(25(32)27-18(5)29-19(6)37-27)26(33)28(34)31(24)15-11-14-30(8-2)9-3/h7,12-13,17,24,33H,1,8-11,14-16H2,2-6H3
• InChIKey: CUCGZNAPXRQADO-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.69
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?

The IUPAC name of 1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (CID 4735808) is 1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.

What is the SMILES notation for 1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?

The canonical SMILES for 1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is C=CCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(CC)CC)cc1OCC.

What is the InChIKey of 1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?

The InChIKey is CUCGZNAPXRQADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5S/c1-7-16-36-21-13-12-20(17-22(21)35-10-4)24-23(25(32)27-18(5)29-19(6)37-27)26(33)28(34)31(24)15-11-14-30(8-2)9-3/h7,12-13,17,24,33H,1,8-11,14-16H2,2-6H3.

What are the key properties of 1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?

1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 527.69 g/mol, XLogP of 5.03, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 4735808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).