3-(1,3-benzodioxol-5-yl)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C29H20BrNO5S2 — CID 3284061

About 3-(1,3-benzodioxol-5-yl)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(1,3-benzodioxol-5-yl)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3284061) has the molecular formula C29H20BrNO5S2 and a molecular weight of 606.52 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3284061
• Molecular Formula: C29H20BrNO5S2
• Molecular Weight: 606.52 g/mol
• Exact Mass: 605.00
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(C=C2SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc(Br)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C29H20BrNO5S2/c1-33-25-12-17(11-22(30)27(25)34-15-19-7-4-6-18-5-2-3-8-21(18)19)13-26-28(32)31(29(37)38-26)20-9-10-23-24(14-20)36-16-35-23/h2-14H,15-16H2,1H3
• InChIKey: YQFRWTZVCFSNAW-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 57.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.52
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 3-(1,3-benzodioxol-5-yl)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3284061) is 3-(1,3-benzodioxol-5-yl)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(C=C2SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc(Br)c1OCc1cccc2ccccc12.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is YQFRWTZVCFSNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20BrNO5S2/c1-33-25-12-17(11-22(30)27(25)34-15-19-7-4-6-18-5-2-3-8-21(18)19)13-26-28(32)31(29(37)38-26)20-9-10-23-24(14-20)36-16-35-23/h2-14H,15-16H2,1H3.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-(1,3-benzodioxol-5-yl)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 606.52 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3284061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).