3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-[(E)-2-phenylethenyl]-2H-pyrrol-5-one

C22H24N2O4S — CID 6199116

About 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-[(E)-2-phenylethenyl]-2H-pyrrol-5-one

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-[(E)-2-phenylethenyl]-2H-pyrrol-5-one (PubChem CID 6199116) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-[(E)-2-phenylethenyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-[(E)-2-phenylethenyl]-2H-pyrrol-5-one
• PubChem CID: 6199116
• Molecular Formula: C22H24N2O4S
• Molecular Weight: 412.51 g/mol
• Exact Mass: 412.15
• IUPAC Name: 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-[(E)-2-phenylethenyl]-2H-pyrrol-5-one
• SMILES: COCCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)C1/C=C/c1ccccc1
• InChI: InChI=1S/C22H24N2O4S/c1-14-21(29-15(2)23-14)19(25)18-17(11-10-16-8-5-4-6-9-16)24(12-7-13-28-3)22(27)20(18)26/h4-6,8-11,17,26H,7,12-13H2,1-3H3/b11-10+
• InChIKey: HDMFUJXTBNVBFC-ZHACJKMWSA-N
• XLogP: 3.72
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.51
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-[(E)-2-phenylethenyl]-2H-pyrrol-5-one?

The IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-[(E)-2-phenylethenyl]-2H-pyrrol-5-one (CID 6199116) is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-[(E)-2-phenylethenyl]-2H-pyrrol-5-one.

What is the SMILES notation for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-[(E)-2-phenylethenyl]-2H-pyrrol-5-one?

The canonical SMILES for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-[(E)-2-phenylethenyl]-2H-pyrrol-5-one is COCCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)C1/C=C/c1ccccc1.

What is the InChIKey of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-[(E)-2-phenylethenyl]-2H-pyrrol-5-one?

The InChIKey is HDMFUJXTBNVBFC-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-14-21(29-15(2)23-14)19(25)18-17(11-10-16-8-5-4-6-9-16)24(12-7-13-28-3)22(27)20(18)26/h4-6,8-11,17,26H,7,12-13H2,1-3H3/b11-10+.

What are the key properties of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-[(E)-2-phenylethenyl]-2H-pyrrol-5-one?

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-[(E)-2-phenylethenyl]-2H-pyrrol-5-one has a molecular weight of 412.51 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-[(E)-2-phenylethenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 6199116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).