N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide

C24H17ClN2O4S — CID 126177326

About N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide

N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126177326) has the molecular formula C24H17ClN2O4S and a molecular weight of 464.93 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126177326
• Molecular Formula: C24H17ClN2O4S
• Molecular Weight: 464.93 g/mol
• Exact Mass: 464.06
• IUPAC Name: N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2cccc(Oc3ccccc3)c2)C1=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C24H17ClN2O4S/c25-17-7-5-8-18(14-17)26-22(28)15-27-23(29)21(32-24(27)30)13-16-6-4-11-20(12-16)31-19-9-2-1-3-10-19/h1-14H,15H2,(H,26,28)/b21-13+
• InChIKey: YWKOFFRHIBLNOZ-FYJGNVAPSA-N
• XLogP: 5.81
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.93
LogP ≤ 5	5.81
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-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide (CID 126177326) is N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C/c2cccc(Oc3ccccc3)c2)C1=O)Nc1cccc(Cl)c1.

What is the InChIKey of N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is YWKOFFRHIBLNOZ-FYJGNVAPSA-N. The full InChI is InChI=1S/C24H17ClN2O4S/c25-17-7-5-8-18(14-17)26-22(28)15-27-23(29)21(32-24(27)30)13-16-6-4-11-20(12-16)31-19-9-2-1-3-10-19/h1-14H,15H2,(H,26,28)/b21-13+.

What are the key properties of N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?

N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 464.93 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126177326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).