N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C29H20ClFN2O4S — CID 126233134

About N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126233134) has the molecular formula C29H20ClFN2O4S and a molecular weight of 547.01 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126233134
• Molecular Formula: C29H20ClFN2O4S
• Molecular Weight: 547.01 g/mol
• Exact Mass: 546.08
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C\c2ccccc2OCc2cccc3ccccc23)C1=O)Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C29H20ClFN2O4S/c30-23-15-21(12-13-24(23)31)32-27(34)16-33-28(35)26(38-29(33)36)14-19-7-2-4-11-25(19)37-17-20-9-5-8-18-6-1-3-10-22(18)20/h1-15H,16-17H2,(H,32,34)/b26-14-
• InChIKey: XYZPTDAFQFATGP-WGARJPEWSA-N
• XLogP: 6.89
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.01
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126233134) is N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C\c2ccccc2OCc2cccc3ccccc23)C1=O)Nc1ccc(F)c(Cl)c1.

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

The InChIKey is XYZPTDAFQFATGP-WGARJPEWSA-N. The full InChI is InChI=1S/C29H20ClFN2O4S/c30-23-15-21(12-13-24(23)31)32-27(34)16-33-28(35)26(38-29(33)36)14-19-7-2-4-11-25(19)37-17-20-9-5-8-18-6-1-3-10-22(18)20/h1-15H,16-17H2,(H,32,34)/b26-14-.

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

N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 547.01 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126233134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).