2-[[(5E)-5-[[5-bromo-2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

C29H19BrN2O3S — CID 126179632

About 2-[[(5E)-5-[[5-bromo-2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

2-[[(5E)-5-[[5-bromo-2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (PubChem CID 126179632) has the molecular formula C29H19BrN2O3S and a molecular weight of 555.45 g/mol. Its IUPAC name is 2-[[(5E)-5-[[5-bromo-2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[(5E)-5-[[5-bromo-2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
• PubChem CID: 126179632
• Molecular Formula: C29H19BrN2O3S
• Molecular Weight: 555.45 g/mol
• Exact Mass: 554.03
• IUPAC Name: 2-[[(5E)-5-[[5-bromo-2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
• SMILES: N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc3ccccc3c2)C1=O
• InChI: InChI=1S/C29H19BrN2O3S/c30-25-11-12-26(35-18-19-9-10-20-5-1-2-6-21(20)13-19)24(14-25)15-27-28(33)32(29(34)36-27)17-23-8-4-3-7-22(23)16-31/h1-15H,17-18H2/b27-15+
• InChIKey: PJWXQLFYLFBRDH-JFLMPSFJSA-N
• XLogP: 7.29
• TPSA: 70.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.45
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
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 2-[[(5E)-5-[[5-bromo-2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?

The IUPAC name of 2-[[(5E)-5-[[5-bromo-2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (CID 126179632) is 2-[[(5E)-5-[[5-bromo-2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

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

The canonical SMILES for 2-[[(5E)-5-[[5-bromo-2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc3ccccc3c2)C1=O.

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

The InChIKey is PJWXQLFYLFBRDH-JFLMPSFJSA-N. The full InChI is InChI=1S/C29H19BrN2O3S/c30-25-11-12-26(35-18-19-9-10-20-5-1-2-6-21(20)13-19)24(14-25)15-27-28(33)32(29(34)36-27)17-23-8-4-3-7-22(23)16-31/h1-15H,17-18H2/b27-15+.

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

2-[[(5E)-5-[[5-bromo-2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile has a molecular weight of 555.45 g/mol, XLogP of 7.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5E)-5-[[5-bromo-2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 126179632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).