(5Z)-5-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-[2-(2,5-dimethylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione

C26H22ClN3O4S — CID 135968426

About (5Z)-5-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-[2-(2,5-dimethylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-[2-(2,5-dimethylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 135968426) has the molecular formula C26H22ClN3O4S and a molecular weight of 508.00 g/mol. Its IUPAC name is (5Z)-5-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-[2-(2,5-dimethylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-[2-(2,5-dimethylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 135968426
• Molecular Formula: C26H22ClN3O4S
• Molecular Weight: 508.00 g/mol
• Exact Mass: 507.10
• IUPAC Name: (5Z)-5-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-[2-(2,5-dimethylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(C)c(OCCN2C(=O)S/C(=C\c3cc(/N=N/c4cccc(Cl)c4)ccc3O)C2=O)c1
• InChI: InChI=1S/C26H22ClN3O4S/c1-16-6-7-17(2)23(12-16)34-11-10-30-25(32)24(35-26(30)33)14-18-13-21(8-9-22(18)31)29-28-20-5-3-4-19(27)15-20/h3-9,12-15,31H,10-11H2,1-2H3/b24-14-,29-28+
• InChIKey: PQHDUNFGTDIVBD-SJZNRDSESA-N
• XLogP: 7.19
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.00
LogP ≤ 5	7.19
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-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-[2-(2,5-dimethylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-[2-(2,5-dimethylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione (CID 135968426) is (5Z)-5-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-[2-(2,5-dimethylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-[2-(2,5-dimethylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-[2-(2,5-dimethylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione is Cc1ccc(C)c(OCCN2C(=O)S/C(=C\c3cc(/N=N/c4cccc(Cl)c4)ccc3O)C2=O)c1.

What is the InChIKey of (5Z)-5-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-[2-(2,5-dimethylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is PQHDUNFGTDIVBD-SJZNRDSESA-N. The full InChI is InChI=1S/C26H22ClN3O4S/c1-16-6-7-17(2)23(12-16)34-11-10-30-25(32)24(35-26(30)33)14-18-13-21(8-9-22(18)31)29-28-20-5-3-4-19(27)15-20/h3-9,12-15,31H,10-11H2,1-2H3/b24-14-,29-28+.

What are the key properties of (5Z)-5-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-[2-(2,5-dimethylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-[2-(2,5-dimethylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 508.00 g/mol, XLogP of 7.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-[2-(2,5-dimethylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 135968426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).