2-(4-butoxy-3-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

C27H29N3O5S — CID 4735427

About 2-(4-butoxy-3-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

2-(4-butoxy-3-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (PubChem CID 4735427) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is 2-(4-butoxy-3-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(4-butoxy-3-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
• PubChem CID: 4735427
• Molecular Formula: C27H29N3O5S
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.18
• IUPAC Name: 2-(4-butoxy-3-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
• SMILES: CCCCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2cccnc2)cc1OC
• InChI: InChI=1S/C27H29N3O5S/c1-5-6-12-35-20-10-9-19(13-21(20)34-4)23-22(24(31)26-16(2)29-17(3)36-26)25(32)27(33)30(23)15-18-8-7-11-28-14-18/h7-11,13-14,23,32H,5-6,12,15H2,1-4H3
• InChIKey: RNUMRMUQCXUGFQ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxy-3-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?

The IUPAC name of 2-(4-butoxy-3-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (CID 4735427) is 2-(4-butoxy-3-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.

What is the SMILES notation for 2-(4-butoxy-3-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?

The canonical SMILES for 2-(4-butoxy-3-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is CCCCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2cccnc2)cc1OC.

What is the InChIKey of 2-(4-butoxy-3-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?

The InChIKey is RNUMRMUQCXUGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-5-6-12-35-20-10-9-19(13-21(20)34-4)23-22(24(31)26-16(2)29-17(3)36-26)25(32)27(33)30(23)15-18-8-7-11-28-14-18/h7-11,13-14,23,32H,5-6,12,15H2,1-4H3.

What are the key properties of 2-(4-butoxy-3-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?

2-(4-butoxy-3-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 507.61 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butoxy-3-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4735427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).