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

C31H28N2O3S — CID 126259201

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

(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 126259201) has the molecular formula C31H28N2O3S and a molecular weight of 508.64 g/mol. Its IUPAC name is (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126259201
• Molecular Formula: C31H28N2O3S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.18
• IUPAC Name: (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2c(OCc3ccc(C)cc3)ccc3ccccc23)S/C1=N\c1ccc(OC)cc1
• InChI: InChI=1S/C31H28N2O3S/c1-4-33-30(34)29(37-31(33)32-24-14-16-25(35-3)17-15-24)19-27-26-8-6-5-7-23(26)13-18-28(27)36-20-22-11-9-21(2)10-12-22/h5-19H,4,20H2,1-3H3/b29-19+,32-31-
• InChIKey: YKGIQWMICFLGLC-KQDKSACUSA-N
• XLogP: 7.36
• 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	508.64
LogP ≤ 5	7.36
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-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one (CID 126259201) is (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one.

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

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

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

The InChIKey is YKGIQWMICFLGLC-KQDKSACUSA-N. The full InChI is InChI=1S/C31H28N2O3S/c1-4-33-30(34)29(37-31(33)32-24-14-16-25(35-3)17-15-24)19-27-26-8-6-5-7-23(26)13-18-28(27)36-20-22-11-9-21(2)10-12-22/h5-19H,4,20H2,1-3H3/b29-19+,32-31-.

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

(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 508.64 g/mol, XLogP of 7.36, 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-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126259201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).