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

C30H25N3O5S — CID 108673097

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

ethyl 2-[4-[4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]phenyl]acetate (PubChem CID 108673097) has the molecular formula C30H25N3O5S and a molecular weight of 539.61 g/mol. Its IUPAC name is ethyl 2-[4-[4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]phenyl]acetate
• PubChem CID: 108673097
• Molecular Formula: C30H25N3O5S
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.15
• IUPAC Name: ethyl 2-[4-[4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(N2C(=O)C(O)=C(C(=O)c3sc(-c4ccccc4)nc3C)C2c2cccnc2)cc1
• InChI: InChI=1S/C30H25N3O5S/c1-3-38-23(34)16-19-11-13-22(14-12-19)33-25(21-10-7-15-31-17-21)24(27(36)30(33)37)26(35)28-18(2)32-29(39-28)20-8-5-4-6-9-20/h4-15,17,25,36H,3,16H2,1-2H3
• InChIKey: QVVZZSUXWJAARO-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 109.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[4-[4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]phenyl]acetate (CID 108673097) is ethyl 2-[4-[4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]phenyl]acetate.

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

The canonical SMILES for ethyl 2-[4-[4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]phenyl]acetate is CCOC(=O)Cc1ccc(N2C(=O)C(O)=C(C(=O)c3sc(-c4ccccc4)nc3C)C2c2cccnc2)cc1.

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

The InChIKey is QVVZZSUXWJAARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O5S/c1-3-38-23(34)16-19-11-13-22(14-12-19)33-25(21-10-7-15-31-17-21)24(27(36)30(33)37)26(35)28-18(2)32-29(39-28)20-8-5-4-6-9-20/h4-15,17,25,36H,3,16H2,1-2H3.

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

ethyl 2-[4-[4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]phenyl]acetate has a molecular weight of 539.61 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]phenyl]acetate is sourced from PubChem (CID 108673097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).