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

C25H17ClN2O4S — CID 126234888

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

N-(2-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126234888) has the molecular formula C25H17ClN2O4S and a molecular weight of 476.94 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126234888
• Molecular Formula: C25H17ClN2O4S
• Molecular Weight: 476.94 g/mol
• Exact Mass: 476.06
• IUPAC Name: N-(2-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide
• SMILES: C#CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2Cl)C1=O
• InChI: InChI=1S/C25H17ClN2O4S/c1-2-13-32-21-12-11-16-7-3-4-8-17(16)18(21)14-22-24(30)28(25(31)33-22)15-23(29)27-20-10-6-5-9-19(20)26/h1,3-12,14H,13,15H2,(H,27,29)/b22-14+
• InChIKey: CQOVECCYKILNNY-HYARGMPZSA-N
• XLogP: 5.18
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.94
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(2-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide (CID 126234888) is N-(2-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(2-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide is C#CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2Cl)C1=O.

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

The InChIKey is CQOVECCYKILNNY-HYARGMPZSA-N. The full InChI is InChI=1S/C25H17ClN2O4S/c1-2-13-32-21-12-11-16-7-3-4-8-17(16)18(21)14-22-24(30)28(25(31)33-22)15-23(29)27-20-10-6-5-9-19(20)26/h1,3-12,14H,13,15H2,(H,27,29)/b22-14+.

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

N-(2-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 476.94 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126234888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).