(5Z)-2-(2-methylphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one

C25H19N3OS — CID 135563318

About (5Z)-2-(2-methylphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(2-methylphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135563318) has the molecular formula C25H19N3OS and a molecular weight of 409.51 g/mol. Its IUPAC name is (5Z)-2-(2-methylphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(2-methylphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135563318
• Molecular Formula: C25H19N3OS
• Molecular Weight: 409.51 g/mol
• Exact Mass: 409.12
• IUPAC Name: (5Z)-2-(2-methylphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1ccccc1/N=C1\NC(=O)/C(=C/c2cccn2-c2ccc3ccccc3c2)S1
• InChI: InChI=1S/C25H19N3OS/c1-17-7-2-5-11-22(17)26-25-27-24(29)23(30-25)16-20-10-6-14-28(20)21-13-12-18-8-3-4-9-19(18)15-21/h2-16H,1H3,(H,26,27,29)/b23-16-
• InChIKey: ITDLQQWFVJWJGH-KQWNVCNZSA-N
• XLogP: 5.83
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.51
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(2-methylphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(2-methylphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 135563318) is (5Z)-2-(2-methylphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(2-methylphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(2-methylphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one is Cc1ccccc1/N=C1\NC(=O)/C(=C/c2cccn2-c2ccc3ccccc3c2)S1.

What is the InChIKey of (5Z)-2-(2-methylphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is ITDLQQWFVJWJGH-KQWNVCNZSA-N. The full InChI is InChI=1S/C25H19N3OS/c1-17-7-2-5-11-22(17)26-25-27-24(29)23(30-25)16-20-10-6-14-28(20)21-13-12-18-8-3-4-9-19(18)15-21/h2-16H,1H3,(H,26,27,29)/b23-16-.

What are the key properties of (5Z)-2-(2-methylphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(2-methylphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 409.51 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(2-methylphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135563318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).