1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C30H25N3O6S — CID 5194268

About 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 5194268) has the molecular formula C30H25N3O6S and a molecular weight of 555.61 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 5194268
• Molecular Formula: C30H25N3O6S
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.15
• IUPAC Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)ccc1OCc1ccccc1
• InChI: InChI=1S/C30H25N3O6S/c1-17-28(18(2)34)40-30(32-17)33-25(24(27(36)29(33)37)26(35)20-11-13-31-14-12-20)21-9-10-22(23(15-21)38-3)39-16-19-7-5-4-6-8-19/h4-15,25,35H,16H2,1-3H3
• InChIKey: CURSUIOTENNUMI-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 118.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 5194268) is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is COc1cc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)ccc1OCc1ccccc1.

What is the InChIKey of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is CURSUIOTENNUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O6S/c1-17-28(18(2)34)40-30(32-17)33-25(24(27(36)29(33)37)26(35)20-11-13-31-14-12-20)21-9-10-22(23(15-21)38-3)39-16-19-7-5-4-6-8-19/h4-15,25,35H,16H2,1-3H3.

What are the key properties of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 555.61 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5194268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).