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

C27H17Cl2FN2O2S — CID 137080793

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

(5E)-2-(2,3-dichlorophenyl)imino-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137080793) has the molecular formula C27H17Cl2FN2O2S and a molecular weight of 523.42 g/mol. Its IUPAC name is (5E)-2-(2,3-dichlorophenyl)imino-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(2,3-dichlorophenyl)imino-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137080793
• Molecular Formula: C27H17Cl2FN2O2S
• Molecular Weight: 523.42 g/mol
• Exact Mass: 522.04
• IUPAC Name: (5E)-2-(2,3-dichlorophenyl)imino-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12
• InChI: InChI=1S/C27H17Cl2FN2O2S/c28-21-6-3-7-22(25(21)29)31-27-32-26(33)24(35-27)14-20-19-5-2-1-4-17(19)10-13-23(20)34-15-16-8-11-18(30)12-9-16/h1-14H,15H2,(H,31,32,33)/b24-14+
• InChIKey: XLXLFCJASOVAOW-ZVHZXABRSA-N
• XLogP: 7.76
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.42
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-2-(2,3-dichlorophenyl)imino-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(2,3-dichlorophenyl)imino-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one (CID 137080793) is (5E)-2-(2,3-dichlorophenyl)imino-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-(2,3-dichlorophenyl)imino-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12.

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

The InChIKey is XLXLFCJASOVAOW-ZVHZXABRSA-N. The full InChI is InChI=1S/C27H17Cl2FN2O2S/c28-21-6-3-7-22(25(21)29)31-27-32-26(33)24(35-27)14-20-19-5-2-1-4-17(19)10-13-23(20)34-15-16-8-11-18(30)12-9-16/h1-14H,15H2,(H,31,32,33)/b24-14+.

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

(5E)-2-(2,3-dichlorophenyl)imino-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 523.42 g/mol, XLogP of 7.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(2,3-dichlorophenyl)imino-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137080793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).