(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one

C30H26N2O3S — CID 126240768

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

(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 126240768) has the molecular formula C30H26N2O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126240768
• Molecular Formula: C30H26N2O3S
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.17
• IUPAC Name: (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2ccc(OCc3ccc4ccccc4c3)cc2)S/C1=N\c1ccc(OC)cc1
• InChI: InChI=1S/C30H26N2O3S/c1-3-32-29(33)28(36-30(32)31-25-12-16-26(34-2)17-13-25)19-21-9-14-27(15-10-21)35-20-22-8-11-23-6-4-5-7-24(23)18-22/h4-19H,3,20H2,1-2H3/b28-19+,31-30-
• InChIKey: LQYYVWLLIJFIIG-HQAJQCFLSA-N
• XLogP: 7.05
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
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)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 126240768) is (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(OCc3ccc4ccccc4c3)cc2)S/C1=N\c1ccc(OC)cc1.

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

The InChIKey is LQYYVWLLIJFIIG-HQAJQCFLSA-N. The full InChI is InChI=1S/C30H26N2O3S/c1-3-32-29(33)28(36-30(32)31-25-12-16-26(34-2)17-13-25)19-21-9-14-27(15-10-21)35-20-22-8-11-23-6-4-5-7-24(23)18-22/h4-19H,3,20H2,1-2H3/b28-19+,31-30-.

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

(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 494.62 g/mol, XLogP of 7.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126240768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).