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

C27H18F3N3O4S — CID 108673706

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

4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one (PubChem CID 108673706) has the molecular formula C27H18F3N3O4S and a molecular weight of 537.52 g/mol. Its IUPAC name is 4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
• PubChem CID: 108673706
• Molecular Formula: C27H18F3N3O4S
• Molecular Weight: 537.52 g/mol
• Exact Mass: 537.10
• IUPAC Name: 4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
• SMILES: Cc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(c2cccc(OC(F)(F)F)c2)C1c1ccncc1
• InChI: InChI=1S/C27H18F3N3O4S/c1-15-24(38-25(32-15)17-6-3-2-4-7-17)22(34)20-21(16-10-12-31-13-11-16)33(26(36)23(20)35)18-8-5-9-19(14-18)37-27(28,29)30/h2-14,21,35H,1H3
• InChIKey: XAQZVYANKXLXHD-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.52
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one (CID 108673706) is 4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one.

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

The canonical SMILES for 4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one is Cc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(c2cccc(OC(F)(F)F)c2)C1c1ccncc1.

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

The InChIKey is XAQZVYANKXLXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3N3O4S/c1-15-24(38-25(32-15)17-6-3-2-4-7-17)22(34)20-21(16-10-12-31-13-11-16)33(26(36)23(20)35)18-8-5-9-19(14-18)37-27(28,29)30/h2-14,21,35H,1H3.

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

4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one has a molecular weight of 537.52 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108673706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).