N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-9H-xanthene-9-carboxamide

C27H22N2O4S — CID 3888247

About N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-9H-xanthene-9-carboxamide

N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-9H-xanthene-9-carboxamide (PubChem CID 3888247) has the molecular formula C27H22N2O4S and a molecular weight of 470.55 g/mol. Its IUPAC name is N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-9H-xanthene-9-carboxamide.

Molecular Properties

• Compound Name: N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-9H-xanthene-9-carboxamide
• PubChem CID: 3888247
• Molecular Formula: C27H22N2O4S
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.13
• IUPAC Name: N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-9H-xanthene-9-carboxamide
• SMILES: Cc1ccc(C=C2SC(=O)N(CCNC(=O)C3c4ccccc4Oc4ccccc43)C2=O)cc1
• InChI: InChI=1S/C27H22N2O4S/c1-17-10-12-18(13-11-17)16-23-26(31)29(27(32)34-23)15-14-28-25(30)24-19-6-2-4-8-21(19)33-22-9-5-3-7-20(22)24/h2-13,16,24H,14-15H2,1H3,(H,28,30)
• InChIKey: TXYQTLIBUZQVDY-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-9H-xanthene-9-carboxamide?

The IUPAC name of N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-9H-xanthene-9-carboxamide (CID 3888247) is N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-9H-xanthene-9-carboxamide.

What is the SMILES notation for N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-9H-xanthene-9-carboxamide?

The canonical SMILES for N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-9H-xanthene-9-carboxamide is Cc1ccc(C=C2SC(=O)N(CCNC(=O)C3c4ccccc4Oc4ccccc43)C2=O)cc1.

What is the InChIKey of N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-9H-xanthene-9-carboxamide?

The InChIKey is TXYQTLIBUZQVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4S/c1-17-10-12-18(13-11-17)16-23-26(31)29(27(32)34-23)15-14-28-25(30)24-19-6-2-4-8-21(19)33-22-9-5-3-7-20(22)24/h2-13,16,24H,14-15H2,1H3,(H,28,30).

What are the key properties of N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-9H-xanthene-9-carboxamide?

N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-9H-xanthene-9-carboxamide has a molecular weight of 470.55 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 3888247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).