methyl 2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C18H17N3O4S — CID 2927376

About methyl 2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

methyl 2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 2927376) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is methyl 2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 2927376
• Molecular Formula: C18H17N3O4S
• Molecular Weight: 371.42 g/mol
• Exact Mass: 371.09
• IUPAC Name: methyl 2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: COC(=O)CN1C(=O)SC(=Cc2cc(C)n(-c3ccccn3)c2C)C1=O
• InChI: InChI=1S/C18H17N3O4S/c1-11-8-13(12(2)21(11)15-6-4-5-7-19-15)9-14-17(23)20(18(24)26-14)10-16(22)25-3/h4-9H,10H2,1-3H3
• InChIKey: YHBLQKUCAYAHRQ-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 81.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.42
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of methyl 2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 2927376) is methyl 2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for methyl 2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for methyl 2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is COC(=O)CN1C(=O)SC(=Cc2cc(C)n(-c3ccccn3)c2C)C1=O.

What is the InChIKey of methyl 2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is YHBLQKUCAYAHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-11-8-13(12(2)21(11)15-6-4-5-7-19-15)9-14-17(23)20(18(24)26-14)10-16(22)25-3/h4-9H,10H2,1-3H3.

What are the key properties of methyl 2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

methyl 2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 371.42 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 2927376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).