N-(3-imidazol-1-ylpropyl)-3-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide

C18H21N5O3S — CID 4898242

About N-(3-imidazol-1-ylpropyl)-3-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide

N-(3-imidazol-1-ylpropyl)-3-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide (PubChem CID 4898242) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-3-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-(3-imidazol-1-ylpropyl)-3-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
• PubChem CID: 4898242
• Molecular Formula: C18H21N5O3S
• Molecular Weight: 387.47 g/mol
• Exact Mass: 387.14
• IUPAC Name: N-(3-imidazol-1-ylpropyl)-3-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
• SMILES: Cn1cccc1C=C1SC(=O)N(CCC(=O)NCCCn2ccnc2)C1=O
• InChI: InChI=1S/C18H21N5O3S/c1-21-8-2-4-14(21)12-15-17(25)23(18(26)27-15)10-5-16(24)20-6-3-9-22-11-7-19-13-22/h2,4,7-8,11-13H,3,5-6,9-10H2,1H3,(H,20,24)
• InChIKey: HXQARGJOLWUSOC-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 89.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.47
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N-(3-imidazol-1-ylpropyl)-3-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?

The IUPAC name of N-(3-imidazol-1-ylpropyl)-3-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide (CID 4898242) is N-(3-imidazol-1-ylpropyl)-3-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide.

What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-3-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?

The canonical SMILES for N-(3-imidazol-1-ylpropyl)-3-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide is Cn1cccc1C=C1SC(=O)N(CCC(=O)NCCCn2ccnc2)C1=O.

What is the InChIKey of N-(3-imidazol-1-ylpropyl)-3-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?

The InChIKey is HXQARGJOLWUSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-21-8-2-4-14(21)12-15-17(25)23(18(26)27-15)10-5-16(24)20-6-3-9-22-11-7-19-13-22/h2,4,7-8,11-13H,3,5-6,9-10H2,1H3,(H,20,24).

What are the key properties of N-(3-imidazol-1-ylpropyl)-3-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?

N-(3-imidazol-1-ylpropyl)-3-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 387.47 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-imidazol-1-ylpropyl)-3-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 4898242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).