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

C27H29N3O4S — CID 4735434

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

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-pentoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (PubChem CID 4735434) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-pentoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-pentoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
• PubChem CID: 4735434
• Molecular Formula: C27H29N3O4S
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.19
• IUPAC Name: 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-pentoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
• SMILES: CCCCCOc1cccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2cccnc2)c1
• InChI: InChI=1S/C27H29N3O4S/c1-4-5-6-13-34-21-11-7-10-20(14-21)23-22(24(31)26-17(2)29-18(3)35-26)25(32)27(33)30(23)16-19-9-8-12-28-15-19/h7-12,14-15,23,32H,4-6,13,16H2,1-3H3
• InChIKey: ZDUYJTVTYQGKTI-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	5.50
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 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-pentoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-pentoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (CID 4735434) is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-pentoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-pentoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is CCCCCOc1cccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2cccnc2)c1.

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

The InChIKey is ZDUYJTVTYQGKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-4-5-6-13-34-21-11-7-10-20(14-21)23-22(24(31)26-17(2)29-18(3)35-26)25(32)27(33)30(23)16-19-9-8-12-28-15-19/h7-12,14-15,23,32H,4-6,13,16H2,1-3H3.

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

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-pentoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 491.61 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-pentoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4735434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).