(5Z)-3-[2-(4-methylphenoxy)ethyl]-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione

C27H22N2O3S — CID 21374627

About (5Z)-3-[2-(4-methylphenoxy)ethyl]-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[2-(4-methylphenoxy)ethyl]-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 21374627) has the molecular formula C27H22N2O3S and a molecular weight of 454.55 g/mol. Its IUPAC name is (5Z)-3-[2-(4-methylphenoxy)ethyl]-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[2-(4-methylphenoxy)ethyl]-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 21374627
• Molecular Formula: C27H22N2O3S
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.14
• IUPAC Name: (5Z)-3-[2-(4-methylphenoxy)ethyl]-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(OCCN2C(=O)S/C(=C\c3cccn3-c3ccc4ccccc4c3)C2=O)cc1
• InChI: InChI=1S/C27H22N2O3S/c1-19-8-12-24(13-9-19)32-16-15-29-26(30)25(33-27(29)31)18-22-7-4-14-28(22)23-11-10-20-5-2-3-6-21(20)17-23/h2-14,17-18H,15-16H2,1H3/b25-18-
• InChIKey: WINLMTNTKFIEEZ-BWAHOGKJSA-N
• XLogP: 6.05
• TPSA: 51.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-(4-methylphenoxy)ethyl]-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[2-(4-methylphenoxy)ethyl]-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 21374627) is (5Z)-3-[2-(4-methylphenoxy)ethyl]-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-[2-(4-methylphenoxy)ethyl]-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is Cc1ccc(OCCN2C(=O)S/C(=C\c3cccn3-c3ccc4ccccc4c3)C2=O)cc1.

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

The InChIKey is WINLMTNTKFIEEZ-BWAHOGKJSA-N. The full InChI is InChI=1S/C27H22N2O3S/c1-19-8-12-24(13-9-19)32-16-15-29-26(30)25(33-27(29)31)18-22-7-4-14-28(22)23-11-10-20-5-2-3-6-21(20)17-23/h2-14,17-18H,15-16H2,1H3/b25-18-.

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

(5Z)-3-[2-(4-methylphenoxy)ethyl]-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 454.55 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[2-(4-methylphenoxy)ethyl]-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 21374627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).