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

C28H20ClN3O4S — CID 135968446

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

(5Z)-5-[[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-(2-naphthalen-1-yloxyethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 135968446) has the molecular formula C28H20ClN3O4S and a molecular weight of 530.01 g/mol. Its IUPAC name is (5Z)-5-[[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-(2-naphthalen-1-yloxyethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-(2-naphthalen-1-yloxyethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 135968446
• Molecular Formula: C28H20ClN3O4S
• Molecular Weight: 530.01 g/mol
• Exact Mass: 529.09
• IUPAC Name: (5Z)-5-[[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-(2-naphthalen-1-yloxyethyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2cc(/N=N/c3ccccc3Cl)ccc2O)C(=O)N1CCOc1cccc2ccccc12
• InChI: InChI=1S/C28H20ClN3O4S/c29-22-9-3-4-10-23(22)31-30-20-12-13-24(33)19(16-20)17-26-27(34)32(28(35)37-26)14-15-36-25-11-5-7-18-6-1-2-8-21(18)25/h1-13,16-17,33H,14-15H2/b26-17-,31-30+
• InChIKey: BQRJGSKLJYLUTG-XKMUICFYSA-N
• XLogP: 7.73
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.01
LogP ≤ 5	7.73
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-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-(2-naphthalen-1-yloxyethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-(2-naphthalen-1-yloxyethyl)-1,3-thiazolidine-2,4-dione (CID 135968446) is (5Z)-5-[[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-(2-naphthalen-1-yloxyethyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-(2-naphthalen-1-yloxyethyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2cc(/N=N/c3ccccc3Cl)ccc2O)C(=O)N1CCOc1cccc2ccccc12.

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

The InChIKey is BQRJGSKLJYLUTG-XKMUICFYSA-N. The full InChI is InChI=1S/C28H20ClN3O4S/c29-22-9-3-4-10-23(22)31-30-20-12-13-24(33)19(16-20)17-26-27(34)32(28(35)37-26)14-15-36-25-11-5-7-18-6-1-2-8-21(18)25/h1-13,16-17,33H,14-15H2/b26-17-,31-30+.

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

(5Z)-5-[[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-(2-naphthalen-1-yloxyethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 530.01 g/mol, XLogP of 7.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-(2-naphthalen-1-yloxyethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 135968446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).