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

C28H27N3O4S — CID 135968427

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

(5Z)-3-[2-(2,5-dimethylphenoxy)ethyl]-5-[[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 135968427) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is (5Z)-3-[2-(2,5-dimethylphenoxy)ethyl]-5-[[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[2-(2,5-dimethylphenoxy)ethyl]-5-[[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 135968427
• Molecular Formula: C28H27N3O4S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.17
• IUPAC Name: (5Z)-3-[2-(2,5-dimethylphenoxy)ethyl]-5-[[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(C)c(OCCN2C(=O)S/C(=C\c3cc(/N=N/c4ccc(C)c(C)c4)ccc3O)C2=O)c1
• InChI: InChI=1S/C28H27N3O4S/c1-17-5-6-19(3)25(13-17)35-12-11-31-27(33)26(36-28(31)34)16-21-15-23(9-10-24(21)32)30-29-22-8-7-18(2)20(4)14-22/h5-10,13-16,32H,11-12H2,1-4H3/b26-16-,30-29+
• InChIKey: YKLRKPILMUBOIY-SLJZLMJFSA-N
• XLogP: 7.16
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	7.16
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-[[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[2-(2,5-dimethylphenoxy)ethyl]-5-[[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 135968427) is (5Z)-3-[2-(2,5-dimethylphenoxy)ethyl]-5-[[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-[2-(2,5-dimethylphenoxy)ethyl]-5-[[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1ccc(C)c(OCCN2C(=O)S/C(=C\c3cc(/N=N/c4ccc(C)c(C)c4)ccc3O)C2=O)c1.

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

The InChIKey is YKLRKPILMUBOIY-SLJZLMJFSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-17-5-6-19(3)25(13-17)35-12-11-31-27(33)26(36-28(31)34)16-21-15-23(9-10-24(21)32)30-29-22-8-7-18(2)20(4)14-22/h5-10,13-16,32H,11-12H2,1-4H3/b26-16-,30-29+.

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

(5Z)-3-[2-(2,5-dimethylphenoxy)ethyl]-5-[[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 501.61 g/mol, XLogP of 7.16, 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-[[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 135968427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).