(5Z)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one

C29H25N3O2S — CID 21374590

About (5Z)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 21374590) has the molecular formula C29H25N3O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is (5Z)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 21374590
• Molecular Formula: C29H25N3O2S
• Molecular Weight: 479.61 g/mol
• Exact Mass: 479.17
• IUPAC Name: (5Z)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cccn2-c2ccc3ccccc3c2)S/C(=N\c2ccccc2)N1CC1CCCO1
• InChI: InChI=1S/C29H25N3O2S/c33-28-27(19-24-12-6-16-31(24)25-15-14-21-8-4-5-9-22(21)18-25)35-29(30-23-10-2-1-3-11-23)32(28)20-26-13-7-17-34-26/h1-6,8-12,14-16,18-19,26H,7,13,17,20H2/b27-19-,30-29-
• InChIKey: VDBVGOLZKUAWQT-OQJTVLEQSA-N
• XLogP: 6.41
• TPSA: 46.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.61
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one (CID 21374590) is (5Z)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one is O=C1/C(=C/c2cccn2-c2ccc3ccccc3c2)S/C(=N\c2ccccc2)N1CC1CCCO1.

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

The InChIKey is VDBVGOLZKUAWQT-OQJTVLEQSA-N. The full InChI is InChI=1S/C29H25N3O2S/c33-28-27(19-24-12-6-16-31(24)25-15-14-21-8-4-5-9-22(21)18-25)35-29(30-23-10-2-1-3-11-23)32(28)20-26-13-7-17-34-26/h1-6,8-12,14-16,18-19,26H,7,13,17,20H2/b27-19-,30-29-.

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

(5Z)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 479.61 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 21374590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).