N-(3-chloro-4-methylphenyl)-2-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C27H23ClN2O4S — CID 126184248

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

N-(3-chloro-4-methylphenyl)-2-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126184248) has the molecular formula C27H23ClN2O4S and a molecular weight of 507.01 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-2-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126184248
• Molecular Formula: C27H23ClN2O4S
• Molecular Weight: 507.01 g/mol
• Exact Mass: 506.11
• IUPAC Name: N-(3-chloro-4-methylphenyl)-2-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: Cc1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(C)c(Cl)c4)C3=O)cc2)c1
• InChI: InChI=1S/C27H23ClN2O4S/c1-17-4-3-5-20(12-17)16-34-22-10-7-19(8-11-22)13-24-26(32)30(27(33)35-24)15-25(31)29-21-9-6-18(2)23(28)14-21/h3-14H,15-16H2,1-2H3,(H,29,31)/b24-13+
• InChIKey: HYQCANCIEXXEHH-ZMOGYAJESA-N
• XLogP: 6.21
• 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	507.01
LogP ≤ 5	6.21
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-methylphenyl)-2-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126184248) is N-(3-chloro-4-methylphenyl)-2-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(C)c(Cl)c4)C3=O)cc2)c1.

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

The InChIKey is HYQCANCIEXXEHH-ZMOGYAJESA-N. The full InChI is InChI=1S/C27H23ClN2O4S/c1-17-4-3-5-20(12-17)16-34-22-10-7-19(8-11-22)13-24-26(32)30(27(33)35-24)15-25(31)29-21-9-6-18(2)23(28)14-21/h3-14H,15-16H2,1-2H3,(H,29,31)/b24-13+.

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

N-(3-chloro-4-methylphenyl)-2-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 507.01 g/mol, XLogP of 6.21, 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-methylphenyl)-2-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126184248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).