(5Z)-5-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-3-[2-(3-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione

C25H21N3O4S — CID 135968369

About (5Z)-5-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-3-[2-(3-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-3-[2-(3-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 135968369) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is (5Z)-5-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-3-[2-(3-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-3-[2-(3-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 135968369
• Molecular Formula: C25H21N3O4S
• Molecular Weight: 459.53 g/mol
• Exact Mass: 459.13
• IUPAC Name: (5Z)-5-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-3-[2-(3-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cccc(OCCN2C(=O)S/C(=C\c3cc(/N=N/c4ccccc4)ccc3O)C2=O)c1
• InChI: InChI=1S/C25H21N3O4S/c1-17-6-5-9-21(14-17)32-13-12-28-24(30)23(33-25(28)31)16-18-15-20(10-11-22(18)29)27-26-19-7-3-2-4-8-19/h2-11,14-16,29H,12-13H2,1H3/b23-16-,27-26+
• InChIKey: RZDGRQWCTOGINA-MAELQIJGSA-N
• XLogP: 6.23
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.53
LogP ≤ 5	6.23
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)-5-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-3-[2-(3-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-3-[2-(3-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione (CID 135968369) is (5Z)-5-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-3-[2-(3-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-3-[2-(3-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione is Cc1cccc(OCCN2C(=O)S/C(=C\c3cc(/N=N/c4ccccc4)ccc3O)C2=O)c1.

What is the InChIKey of (5Z)-5-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-3-[2-(3-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is RZDGRQWCTOGINA-MAELQIJGSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-17-6-5-9-21(14-17)32-13-12-28-24(30)23(33-25(28)31)16-18-15-20(10-11-22(18)29)27-26-19-7-3-2-4-8-19/h2-11,14-16,29H,12-13H2,1H3/b23-16-,27-26+.

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

(5Z)-5-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-3-[2-(3-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 459.53 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-3-[2-(3-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 135968369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).