4-methoxy-N-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C29H22N2O4S2 — CID 126347533

About 4-methoxy-N-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

4-methoxy-N-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 126347533) has the molecular formula C29H22N2O4S2 and a molecular weight of 526.64 g/mol. Its IUPAC name is 4-methoxy-N-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 126347533
• Molecular Formula: C29H22N2O4S2
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.10
• IUPAC Name: 4-methoxy-N-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: COc1ccc(C(=O)NN2C(=O)/C(=C\c3ccc(OCc4cccc5ccccc45)cc3)SC2=S)cc1
• InChI: InChI=1S/C29H22N2O4S2/c1-34-23-15-11-21(12-16-23)27(32)30-31-28(33)26(37-29(31)36)17-19-9-13-24(14-10-19)35-18-22-7-4-6-20-5-2-3-8-25(20)22/h2-17H,18H2,1H3,(H,30,32)/b26-17+
• InChIKey: AZBZIKIOGDDFIJ-YZSQISJMSA-N
• XLogP: 5.97
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of 4-methoxy-N-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 126347533) is 4-methoxy-N-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

What is the SMILES notation for 4-methoxy-N-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The canonical SMILES for 4-methoxy-N-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is COc1ccc(C(=O)NN2C(=O)/C(=C\c3ccc(OCc4cccc5ccccc45)cc3)SC2=S)cc1.

What is the InChIKey of 4-methoxy-N-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The InChIKey is AZBZIKIOGDDFIJ-YZSQISJMSA-N. The full InChI is InChI=1S/C29H22N2O4S2/c1-34-23-15-11-21(12-16-23)27(32)30-31-28(33)26(37-29(31)36)17-19-9-13-24(14-10-19)35-18-22-7-4-6-20-5-2-3-8-25(20)22/h2-17H,18H2,1H3,(H,30,32)/b26-17+.

What are the key properties of 4-methoxy-N-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

4-methoxy-N-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 526.64 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 126347533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).