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

C30H24N2O4S2 — CID 126174417

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

N-(3-methylsulfanylphenyl)-2-[(5E)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126174417) has the molecular formula C30H24N2O4S2 and a molecular weight of 540.67 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-2-[(5E)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-methylsulfanylphenyl)-2-[(5E)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126174417
• Molecular Formula: C30H24N2O4S2
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.12
• IUPAC Name: N-(3-methylsulfanylphenyl)-2-[(5E)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4cccc5ccccc45)c3)C2=O)c1
• InChI: InChI=1S/C30H24N2O4S2/c1-37-25-13-6-11-23(17-25)31-28(33)18-32-29(34)27(38-30(32)35)16-20-7-4-12-24(15-20)36-19-22-10-5-9-21-8-2-3-14-26(21)22/h2-17H,18-19H2,1H3,(H,31,33)/b27-16+
• InChIKey: KPTVLAHKDISGIB-JVWAILMASA-N
• XLogP: 6.82
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	6.82
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-(3-methylsulfanylphenyl)-2-[(5E)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-methylsulfanylphenyl)-2-[(5E)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126174417) is N-(3-methylsulfanylphenyl)-2-[(5E)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(3-methylsulfanylphenyl)-2-[(5E)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4cccc5ccccc45)c3)C2=O)c1.

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

The InChIKey is KPTVLAHKDISGIB-JVWAILMASA-N. The full InChI is InChI=1S/C30H24N2O4S2/c1-37-25-13-6-11-23(17-25)31-28(33)18-32-29(34)27(38-30(32)35)16-20-7-4-12-24(15-20)36-19-22-10-5-9-21-8-2-3-14-26(21)22/h2-17H,18-19H2,1H3,(H,31,33)/b27-16+.

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

N-(3-methylsulfanylphenyl)-2-[(5E)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 540.67 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylsulfanylphenyl)-2-[(5E)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126174417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).