N-[3-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]furan-2-carboxamide

C21H21N3O6S — CID 4238969

About N-[3-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]furan-2-carboxamide

N-[3-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]furan-2-carboxamide (PubChem CID 4238969) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is N-[3-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]furan-2-carboxamide
• PubChem CID: 4238969
• Molecular Formula: C21H21N3O6S
• Molecular Weight: 443.48 g/mol
• Exact Mass: 443.12
• IUPAC Name: N-[3-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]furan-2-carboxamide
• SMILES: COc1ccc(C=C2SC(=O)N(CCNC(=O)CCNC(=O)c3ccco3)C2=O)cc1
• InChI: InChI=1S/C21H21N3O6S/c1-29-15-6-4-14(5-7-15)13-17-20(27)24(21(28)31-17)11-10-22-18(25)8-9-23-19(26)16-3-2-12-30-16/h2-7,12-13H,8-11H2,1H3,(H,22,25)(H,23,26)
• InChIKey: DUQMSSFXSLFGSI-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 117.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.48
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]furan-2-carboxamide?

The IUPAC name of N-[3-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]furan-2-carboxamide (CID 4238969) is N-[3-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]furan-2-carboxamide.

What is the SMILES notation for N-[3-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]furan-2-carboxamide?

The canonical SMILES for N-[3-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]furan-2-carboxamide is COc1ccc(C=C2SC(=O)N(CCNC(=O)CCNC(=O)c3ccco3)C2=O)cc1.

What is the InChIKey of N-[3-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]furan-2-carboxamide?

The InChIKey is DUQMSSFXSLFGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-29-15-6-4-14(5-7-15)13-17-20(27)24(21(28)31-17)11-10-22-18(25)8-9-23-19(26)16-3-2-12-30-16/h2-7,12-13H,8-11H2,1H3,(H,22,25)(H,23,26).

What are the key properties of N-[3-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]furan-2-carboxamide?

N-[3-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]furan-2-carboxamide has a molecular weight of 443.48 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]furan-2-carboxamide is sourced from PubChem (CID 4238969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).