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

C22H27N3O4S — CID 4735189

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

2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one (PubChem CID 4735189) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
• PubChem CID: 4735189
• Molecular Formula: C22H27N3O4S
• Molecular Weight: 429.54 g/mol
• Exact Mass: 429.17
• IUPAC Name: 2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
• SMILES: COCCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)C1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C22H27N3O4S/c1-13-21(30-14(2)23-13)19(26)17-18(15-7-9-16(10-8-15)24(3)4)25(11-6-12-29-5)22(28)20(17)27/h7-10,18,27H,6,11-12H2,1-5H3
• InChIKey: UBPAPZWFPVFPGP-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.54
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one (CID 4735189) is 2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one is COCCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)C1c1ccc(N(C)C)cc1.

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

The InChIKey is UBPAPZWFPVFPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-13-21(30-14(2)23-13)19(26)17-18(15-7-9-16(10-8-15)24(3)4)25(11-6-12-29-5)22(28)20(17)27/h7-10,18,27H,6,11-12H2,1-5H3.

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

2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one has a molecular weight of 429.54 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4735189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).