4-hydroxy-1-(3-methoxypropyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one

C28H30N2O5S — CID 108586197

About 4-hydroxy-1-(3-methoxypropyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one

4-hydroxy-1-(3-methoxypropyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one (PubChem CID 108586197) has the molecular formula C28H30N2O5S and a molecular weight of 506.62 g/mol. Its IUPAC name is 4-hydroxy-1-(3-methoxypropyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-1-(3-methoxypropyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 108586197
• Molecular Formula: C28H30N2O5S
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.19
• IUPAC Name: 4-hydroxy-1-(3-methoxypropyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
• SMILES: COCCCN1C(=O)C(O)=C(C(=O)c2sc(-c3ccccc3)nc2C)C1c1ccc(OC(C)C)cc1
• InChI: InChI=1S/C28H30N2O5S/c1-17(2)35-21-13-11-19(12-14-21)23-22(25(32)28(33)30(23)15-8-16-34-4)24(31)26-18(3)29-27(36-26)20-9-6-5-7-10-20/h5-7,9-14,17,23,32H,8,15-16H2,1-4H3
• InChIKey: IXQWYMDJKJOADY-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(3-methoxypropyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-1-(3-methoxypropyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one (CID 108586197) is 4-hydroxy-1-(3-methoxypropyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 4-hydroxy-1-(3-methoxypropyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 4-hydroxy-1-(3-methoxypropyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one is COCCCN1C(=O)C(O)=C(C(=O)c2sc(-c3ccccc3)nc2C)C1c1ccc(OC(C)C)cc1.

What is the InChIKey of 4-hydroxy-1-(3-methoxypropyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one?

The InChIKey is IXQWYMDJKJOADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5S/c1-17(2)35-21-13-11-19(12-14-21)23-22(25(32)28(33)30(23)15-8-16-34-4)24(31)26-18(3)29-27(36-26)20-9-6-5-7-10-20/h5-7,9-14,17,23,32H,8,15-16H2,1-4H3.

What are the key properties of 4-hydroxy-1-(3-methoxypropyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one?

4-hydroxy-1-(3-methoxypropyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one has a molecular weight of 506.62 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-(3-methoxypropyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108586197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).