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

C28H21ClN2O2S — CID 137136444

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

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137136444) has the molecular formula C28H21ClN2O2S and a molecular weight of 485.01 g/mol. Its IUPAC name is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137136444
• Molecular Formula: C28H21ClN2O2S
• Molecular Weight: 485.01 g/mol
• Exact Mass: 484.10
• IUPAC Name: (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C\c2ccccc2OCc2ccc3ccccc3c2)S1
• InChI: InChI=1S/C28H21ClN2O2S/c1-18-23(29)10-6-11-24(18)30-28-31-27(32)26(34-28)16-22-9-4-5-12-25(22)33-17-19-13-14-20-7-2-3-8-21(20)15-19/h2-16H,17H2,1H3,(H,30,31,32)/b26-16+
• InChIKey: BOIDHSRJLPCSGD-WGOQTCKBSA-N
• XLogP: 7.27
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.01
LogP ≤ 5	7.27
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-(3-chloro-2-methylphenyl)imino-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 137136444) is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C\c2ccccc2OCc2ccc3ccccc3c2)S1.

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

The InChIKey is BOIDHSRJLPCSGD-WGOQTCKBSA-N. The full InChI is InChI=1S/C28H21ClN2O2S/c1-18-23(29)10-6-11-24(18)30-28-31-27(32)26(34-28)16-22-9-4-5-12-25(22)33-17-19-13-14-20-7-2-3-8-21(20)15-19/h2-16H,17H2,1H3,(H,30,31,32)/b26-16+.

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

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 485.01 g/mol, XLogP of 7.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137136444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).