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

C25H17Cl2IN2O4S — CID 126234310

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

N-(2-chlorophenyl)-2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126234310) has the molecular formula C25H17Cl2IN2O4S and a molecular weight of 639.30 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126234310
• Molecular Formula: C25H17Cl2IN2O4S
• Molecular Weight: 639.30 g/mol
• Exact Mass: 637.93
• IUPAC Name: N-(2-chlorophenyl)-2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(I)c2)C1=O)Nc1ccccc1Cl
• InChI: InChI=1S/C25H17Cl2IN2O4S/c26-17-8-5-15(6-9-17)14-34-21-10-7-16(11-19(21)28)12-22-24(32)30(25(33)35-22)13-23(31)29-20-4-2-1-3-18(20)27/h1-12H,13-14H2,(H,29,31)/b22-12+
• InChIKey: UGZIPDNITYDUFW-WSDLNYQXSA-N
• XLogP: 6.85
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.30
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(2-chlorophenyl)-2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2-chlorophenyl)-2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126234310) is N-(2-chlorophenyl)-2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(2-chlorophenyl)-2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(I)c2)C1=O)Nc1ccccc1Cl.

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

The InChIKey is UGZIPDNITYDUFW-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H17Cl2IN2O4S/c26-17-8-5-15(6-9-17)14-34-21-10-7-16(11-19(21)28)12-22-24(32)30(25(33)35-22)13-23(31)29-20-4-2-1-3-18(20)27/h1-12H,13-14H2,(H,29,31)/b22-12+.

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

N-(2-chlorophenyl)-2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 639.30 g/mol, XLogP of 6.85, 7 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)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126234310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).