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

C20H21N3O5S — CID 4973687

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

N-[2-(3,4-dihydroxyphenyl)ethyl]-3-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide (PubChem CID 4973687) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-3-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dihydroxyphenyl)ethyl]-3-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
• PubChem CID: 4973687
• Molecular Formula: C20H21N3O5S
• Molecular Weight: 415.47 g/mol
• Exact Mass: 415.12
• IUPAC Name: N-[2-(3,4-dihydroxyphenyl)ethyl]-3-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
• SMILES: Cn1cccc1C=C1SC(=O)N(CCC(=O)NCCc2ccc(O)c(O)c2)C1=O
• InChI: InChI=1S/C20H21N3O5S/c1-22-9-2-3-14(22)12-17-19(27)23(20(28)29-17)10-7-18(26)21-8-6-13-4-5-15(24)16(25)11-13/h2-5,9,11-12,24-25H,6-8,10H2,1H3,(H,21,26)
• InChIKey: ZKAHREVYQDABSZ-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 111.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.47
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[2-(3,4-dihydroxyphenyl)ethyl]-3-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?

The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide (CID 4973687) is N-[2-(3,4-dihydroxyphenyl)ethyl]-3-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide.

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

The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-3-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide is Cn1cccc1C=C1SC(=O)N(CCC(=O)NCCc2ccc(O)c(O)c2)C1=O.

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

The InChIKey is ZKAHREVYQDABSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-22-9-2-3-14(22)12-17-19(27)23(20(28)29-17)10-7-18(26)21-8-6-13-4-5-15(24)16(25)11-13/h2-5,9,11-12,24-25H,6-8,10H2,1H3,(H,21,26).

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

N-[2-(3,4-dihydroxyphenyl)ethyl]-3-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 415.47 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dihydroxyphenyl)ethyl]-3-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 4973687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).