1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one

C28H22FN3O3S — CID 108594360

About 1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one

1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one (PubChem CID 108594360) has the molecular formula C28H22FN3O3S and a molecular weight of 499.57 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one
• PubChem CID: 108594360
• Molecular Formula: C28H22FN3O3S
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.14
• IUPAC Name: 1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one
• SMILES: Cc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(CCc2ccc(F)cc2)C1c1ccncc1
• InChI: InChI=1S/C28H22FN3O3S/c1-17-26(36-27(31-17)20-5-3-2-4-6-20)24(33)22-23(19-11-14-30-15-12-19)32(28(35)25(22)34)16-13-18-7-9-21(29)10-8-18/h2-12,14-15,23,34H,13,16H2,1H3
• InChIKey: OLWPKEGLGYDUGZ-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 83.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one?

The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one (CID 108594360) is 1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one.

What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one?

The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one is Cc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(CCc2ccc(F)cc2)C1c1ccncc1.

What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one?

The InChIKey is OLWPKEGLGYDUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O3S/c1-17-26(36-27(31-17)20-5-3-2-4-6-20)24(33)22-23(19-11-14-30-15-12-19)32(28(35)25(22)34)16-13-18-7-9-21(29)10-8-18/h2-12,14-15,23,34H,13,16H2,1H3.

What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one?

1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one has a molecular weight of 499.57 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108594360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).