2-[(5Z)-5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-fluorophenyl)acetamide

C27H21ClFN3O6S — CID 126232659

About 2-[(5Z)-5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-fluorophenyl)acetamide

2-[(5Z)-5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-fluorophenyl)acetamide (PubChem CID 126232659) has the molecular formula C27H21ClFN3O6S and a molecular weight of 570.00 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-fluorophenyl)acetamide
• PubChem CID: 126232659
• Molecular Formula: C27H21ClFN3O6S
• Molecular Weight: 570.00 g/mol
• Exact Mass: 569.08
• IUPAC Name: 2-[(5Z)-5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-fluorophenyl)acetamide
• SMILES: COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)ccc1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C27H21ClFN3O6S/c1-37-22-11-16(7-10-21(22)38-15-25(34)30-17-5-3-2-4-6-17)12-23-26(35)32(27(36)39-23)14-24(33)31-18-8-9-20(29)19(28)13-18/h2-13H,14-15H2,1H3,(H,30,34)(H,31,33)/b23-12-
• InChIKey: SUDMBYIVEJAQQV-FMCGGJTJSA-N
• XLogP: 5.18
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.00
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 2-[(5Z)-5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-fluorophenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-fluorophenyl)acetamide (CID 126232659) is 2-[(5Z)-5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-fluorophenyl)acetamide is COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)ccc1OCC(=O)Nc1ccccc1.

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

The InChIKey is SUDMBYIVEJAQQV-FMCGGJTJSA-N. The full InChI is InChI=1S/C27H21ClFN3O6S/c1-37-22-11-16(7-10-21(22)38-15-25(34)30-17-5-3-2-4-6-17)12-23-26(35)32(27(36)39-23)14-24(33)31-18-8-9-20(29)19(28)13-18/h2-13H,14-15H2,1H3,(H,30,34)(H,31,33)/b23-12-.

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

2-[(5Z)-5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-fluorophenyl)acetamide has a molecular weight of 570.00 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-fluorophenyl)acetamide is sourced from PubChem (CID 126232659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).