(5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one

C22H17BrN2O3S — CID 154792293

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

(5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 154792293) has the molecular formula C22H17BrN2O3S and a molecular weight of 469.36 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
• PubChem CID: 154792293
• Molecular Formula: C22H17BrN2O3S
• Molecular Weight: 469.36 g/mol
• Exact Mass: 468.01
• IUPAC Name: (5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
• SMILES: [H]/N=C1\NC(=O)/C(=C/c2cc(Br)c(OCc3cccc4ccccc34)c(OC)c2)S1
• InChI: InChI=1S/C22H17BrN2O3S/c1-27-18-10-13(11-19-21(26)25-22(24)29-19)9-17(23)20(18)28-12-15-7-4-6-14-5-2-3-8-16(14)15/h2-11H,12H2,1H3,(H2,24,25,26)/b19-11-
• InChIKey: YIIOSVJTXDEDEK-ODLFYWEKSA-N
• XLogP: 5.33
• TPSA: 71.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.36
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one (CID 154792293) is (5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\NC(=O)/C(=C/c2cc(Br)c(OCc3cccc4ccccc34)c(OC)c2)S1.

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

The InChIKey is YIIOSVJTXDEDEK-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H17BrN2O3S/c1-27-18-10-13(11-19-21(26)25-22(24)29-19)9-17(23)20(18)28-12-15-7-4-6-14-5-2-3-8-16(14)15/h2-11H,12H2,1H3,(H2,24,25,26)/b19-11-.

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

(5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 469.36 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 154792293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).