(5Z)-3-[2-(2,5-dimethylphenoxy)ethyl]-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C30H25N3O4S — CID 135968410

About (5Z)-3-[2-(2,5-dimethylphenoxy)ethyl]-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[2-(2,5-dimethylphenoxy)ethyl]-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 135968410) has the molecular formula C30H25N3O4S and a molecular weight of 523.61 g/mol. Its IUPAC name is (5Z)-3-[2-(2,5-dimethylphenoxy)ethyl]-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[2-(2,5-dimethylphenoxy)ethyl]-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 135968410
• Molecular Formula: C30H25N3O4S
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.16
• IUPAC Name: (5Z)-3-[2-(2,5-dimethylphenoxy)ethyl]-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(C)c(OCCN2C(=O)S/C(=C\c3cc(/N=N/c4cccc5ccccc45)ccc3O)C2=O)c1
• InChI: InChI=1S/C30H25N3O4S/c1-19-10-11-20(2)27(16-19)37-15-14-33-29(35)28(38-30(33)36)18-22-17-23(12-13-26(22)34)31-32-25-9-5-7-21-6-3-4-8-24(21)25/h3-13,16-18,34H,14-15H2,1-2H3/b28-18-,32-31+
• InChIKey: OUZLZTNQDCLMFI-IVUPGEOZSA-N
• XLogP: 7.69
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[2-(2,5-dimethylphenoxy)ethyl]-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[2-(2,5-dimethylphenoxy)ethyl]-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 135968410) is (5Z)-3-[2-(2,5-dimethylphenoxy)ethyl]-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-[2-(2,5-dimethylphenoxy)ethyl]-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-[2-(2,5-dimethylphenoxy)ethyl]-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1ccc(C)c(OCCN2C(=O)S/C(=C\c3cc(/N=N/c4cccc5ccccc45)ccc3O)C2=O)c1.

What is the InChIKey of (5Z)-3-[2-(2,5-dimethylphenoxy)ethyl]-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is OUZLZTNQDCLMFI-IVUPGEOZSA-N. The full InChI is InChI=1S/C30H25N3O4S/c1-19-10-11-20(2)27(16-19)37-15-14-33-29(35)28(38-30(33)36)18-22-17-23(12-13-26(22)34)31-32-25-9-5-7-21-6-3-4-8-24(21)25/h3-13,16-18,34H,14-15H2,1-2H3/b28-18-,32-31+.

What are the key properties of (5Z)-3-[2-(2,5-dimethylphenoxy)ethyl]-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-[2-(2,5-dimethylphenoxy)ethyl]-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 523.61 g/mol, XLogP of 7.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[2-(2,5-dimethylphenoxy)ethyl]-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 135968410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).