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

C29H23N3O5S — CID 135968467

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

(5Z)-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-3-[2-(2-methoxyphenoxy)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 135968467) has the molecular formula C29H23N3O5S and a molecular weight of 525.59 g/mol. Its IUPAC name is (5Z)-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-3-[2-(2-methoxyphenoxy)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-3-[2-(2-methoxyphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 135968467
• Molecular Formula: C29H23N3O5S
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.14
• IUPAC Name: (5Z)-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-3-[2-(2-methoxyphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccccc1OCCN1C(=O)S/C(=C\c2cc(/N=N/c3cccc4ccccc34)ccc2O)C1=O
• InChI: InChI=1S/C29H23N3O5S/c1-36-25-11-4-5-12-26(25)37-16-15-32-28(34)27(38-29(32)35)18-20-17-21(13-14-24(20)33)30-31-23-10-6-8-19-7-2-3-9-22(19)23/h2-14,17-18,33H,15-16H2,1H3/b27-18-,31-30+
• InChIKey: MDGGMNNTZOKMTD-BDJRAXNJSA-N
• XLogP: 7.08
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(naphthalen-1-yldiazenyl)phenyl]methylidene]-3-[2-(2-methoxyphenoxy)ethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-3-[2-(2-methoxyphenoxy)ethyl]-1,3-thiazolidine-2,4-dione (CID 135968467) is (5Z)-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-3-[2-(2-methoxyphenoxy)ethyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-3-[2-(2-methoxyphenoxy)ethyl]-1,3-thiazolidine-2,4-dione is COc1ccccc1OCCN1C(=O)S/C(=C\c2cc(/N=N/c3cccc4ccccc34)ccc2O)C1=O.

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

The InChIKey is MDGGMNNTZOKMTD-BDJRAXNJSA-N. The full InChI is InChI=1S/C29H23N3O5S/c1-36-25-11-4-5-12-26(25)37-16-15-32-28(34)27(38-29(32)35)18-20-17-21(13-14-24(20)33)30-31-23-10-6-8-19-7-2-3-9-22(19)23/h2-14,17-18,33H,15-16H2,1H3/b27-18-,31-30+.

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

(5Z)-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-3-[2-(2-methoxyphenoxy)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 525.59 g/mol, XLogP of 7.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-3-[2-(2-methoxyphenoxy)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 135968467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).