2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide

C21H11Cl2IN2O5S — CID 126384467

About 2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide

2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide (PubChem CID 126384467) has the molecular formula C21H11Cl2IN2O5S and a molecular weight of 601.21 g/mol. Its IUPAC name is 2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
• PubChem CID: 126384467
• Molecular Formula: C21H11Cl2IN2O5S
• Molecular Weight: 601.21 g/mol
• Exact Mass: 599.88
• IUPAC Name: 2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
• SMILES: O=C(CN1C(=O)S/C(=C\c2coc3c(Cl)cc(Cl)cc3c2=O)C1=O)Nc1ccc(I)cc1
• InChI: InChI=1S/C21H11Cl2IN2O5S/c22-11-6-14-18(28)10(9-31-19(14)15(23)7-11)5-16-20(29)26(21(30)32-16)8-17(27)25-13-3-1-12(24)2-4-13/h1-7,9H,8H2,(H,25,27)/b16-5-
• InChIKey: AXTNENSOWMHCJG-BNCCVWRVSA-N
• XLogP: 5.38
• TPSA: 96.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.21
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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 2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide (CID 126384467) is 2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide.

What is the SMILES notation for 2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide?

The canonical SMILES for 2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide is O=C(CN1C(=O)S/C(=C\c2coc3c(Cl)cc(Cl)cc3c2=O)C1=O)Nc1ccc(I)cc1.

What is the InChIKey of 2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide?

The InChIKey is AXTNENSOWMHCJG-BNCCVWRVSA-N. The full InChI is InChI=1S/C21H11Cl2IN2O5S/c22-11-6-14-18(28)10(9-31-19(14)15(23)7-11)5-16-20(29)26(21(30)32-16)8-17(27)25-13-3-1-12(24)2-4-13/h1-7,9H,8H2,(H,25,27)/b16-5-.

What are the key properties of 2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide?

2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide has a molecular weight of 601.21 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide is sourced from PubChem (CID 126384467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).