N-[4-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]phenyl]acetamide

C27H23ClN2O5S — CID 18840994

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

N-[4-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]phenyl]acetamide (PubChem CID 18840994) has the molecular formula C27H23ClN2O5S and a molecular weight of 523.01 g/mol. Its IUPAC name is N-[4-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]phenyl]acetamide
• PubChem CID: 18840994
• Molecular Formula: C27H23ClN2O5S
• Molecular Weight: 523.01 g/mol
• Exact Mass: 522.10
• IUPAC Name: N-[4-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]phenyl]acetamide
• SMILES: CCOc1cc(/C=C2\SC(=O)N(c3ccc(NC(C)=O)cc3)C2=O)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C27H23ClN2O5S/c1-3-34-24-14-18(8-13-23(24)35-16-19-6-4-5-7-22(19)28)15-25-26(32)30(27(33)36-25)21-11-9-20(10-12-21)29-17(2)31/h4-15H,3,16H2,1-2H3,(H,29,31)/b25-15-
• InChIKey: RBNNAYZUGXFBNM-MYYYXRDXSA-N
• XLogP: 6.52
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.01
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[4-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]phenyl]acetamide?

The IUPAC name of N-[4-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]phenyl]acetamide (CID 18840994) is N-[4-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]phenyl]acetamide.

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

The canonical SMILES for N-[4-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]phenyl]acetamide is CCOc1cc(/C=C2\SC(=O)N(c3ccc(NC(C)=O)cc3)C2=O)ccc1OCc1ccccc1Cl.

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

The InChIKey is RBNNAYZUGXFBNM-MYYYXRDXSA-N. The full InChI is InChI=1S/C27H23ClN2O5S/c1-3-34-24-14-18(8-13-23(24)35-16-19-6-4-5-7-22(19)28)15-25-26(32)30(27(33)36-25)21-11-9-20(10-12-21)29-17(2)31/h4-15H,3,16H2,1-2H3,(H,29,31)/b25-15-.

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

N-[4-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]phenyl]acetamide has a molecular weight of 523.01 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]phenyl]acetamide is sourced from PubChem (CID 18840994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).