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

C28H19BrCl2N2O3S — CID 137063320

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

(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137063320) has the molecular formula C28H19BrCl2N2O3S and a molecular weight of 614.35 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137063320
• Molecular Formula: C28H19BrCl2N2O3S
• Molecular Weight: 614.35 g/mol
• Exact Mass: 611.97
• IUPAC Name: (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2/S/C(=N\c3ccc(Cl)c(Cl)c3)NC2=O)cc(Br)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C28H19BrCl2N2O3S/c1-35-24-12-16(13-25-27(34)33-28(37-25)32-19-9-10-22(30)23(31)14-19)11-21(29)26(24)36-15-18-7-4-6-17-5-2-3-8-20(17)18/h2-14H,15H2,1H3,(H,32,33,34)/b25-13+
• InChIKey: XJTQYDSWRQWOPR-DHRITJCHSA-N
• XLogP: 8.39
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.35
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	1
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 (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one (CID 137063320) is (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one is COc1cc(/C=C2/S/C(=N\c3ccc(Cl)c(Cl)c3)NC2=O)cc(Br)c1OCc1cccc2ccccc12.

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

The InChIKey is XJTQYDSWRQWOPR-DHRITJCHSA-N. The full InChI is InChI=1S/C28H19BrCl2N2O3S/c1-35-24-12-16(13-25-27(34)33-28(37-25)32-19-9-10-22(30)23(31)14-19)11-21(29)26(24)36-15-18-7-4-6-17-5-2-3-8-20(17)18/h2-14H,15H2,1H3,(H,32,33,34)/b25-13+.

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

(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 614.35 g/mol, XLogP of 8.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137063320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).