N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C22H19ClFIN2O5S — CID 126233127

About N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126233127) has the molecular formula C22H19ClFIN2O5S and a molecular weight of 604.83 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126233127
• Molecular Formula: C22H19ClFIN2O5S
• Molecular Weight: 604.83 g/mol
• Exact Mass: 603.97
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1OC
• InChI: InChI=1S/C22H19ClFIN2O5S/c1-3-6-32-20-16(25)7-12(8-17(20)31-2)9-18-21(29)27(22(30)33-18)11-19(28)26-13-4-5-15(24)14(23)10-13/h4-5,7-10H,3,6,11H2,1-2H3,(H,26,28)/b18-9-
• InChIKey: XXQICVSQCFWGTB-NVMNQCDNSA-N
• XLogP: 5.56
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.83
LogP ≤ 5	5.56
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 N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126233127) is N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1OC.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is XXQICVSQCFWGTB-NVMNQCDNSA-N. The full InChI is InChI=1S/C22H19ClFIN2O5S/c1-3-6-32-20-16(25)7-12(8-17(20)31-2)9-18-21(29)27(22(30)33-18)11-19(28)26-13-4-5-15(24)14(23)10-13/h4-5,7-10H,3,6,11H2,1-2H3,(H,26,28)/b18-9-.

What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 604.83 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126233127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).