(5E)-3-ethyl-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C30H25FN2O3S — CID 126243105

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

(5E)-3-ethyl-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126243105) has the molecular formula C30H25FN2O3S and a molecular weight of 512.61 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-ethyl-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126243105
• Molecular Formula: C30H25FN2O3S
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.16
• IUPAC Name: (5E)-3-ethyl-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2c(OCc3ccc(F)cc3)ccc3ccccc23)S/C1=N\c1ccc(OC)cc1
• InChI: InChI=1S/C30H25FN2O3S/c1-3-33-29(34)28(37-30(33)32-23-13-15-24(35-2)16-14-23)18-26-25-7-5-4-6-21(25)10-17-27(26)36-19-20-8-11-22(31)12-9-20/h4-18H,3,19H2,1-2H3/b28-18+,32-30-
• InChIKey: IBEYYDBDGNKPMA-VVCQNSFQSA-N
• XLogP: 7.19
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	7.19
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-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-ethyl-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 126243105) is (5E)-3-ethyl-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-ethyl-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2c(OCc3ccc(F)cc3)ccc3ccccc23)S/C1=N\c1ccc(OC)cc1.

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

The InChIKey is IBEYYDBDGNKPMA-VVCQNSFQSA-N. The full InChI is InChI=1S/C30H25FN2O3S/c1-3-33-29(34)28(37-30(33)32-23-13-15-24(35-2)16-14-23)18-26-25-7-5-4-6-21(25)10-17-27(26)36-19-20-8-11-22(31)12-9-20/h4-18H,3,19H2,1-2H3/b28-18+,32-30-.

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

(5E)-3-ethyl-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 512.61 g/mol, XLogP of 7.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126243105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).