(5Z)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

C28H23N3O2S — CID 50856451

About (5Z)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 50856451) has the molecular formula C28H23N3O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is (5Z)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 50856451
• Molecular Formula: C28H23N3O2S
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.15
• IUPAC Name: (5Z)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: COc1ccc(-n2c(C)ccc2/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C28H23N3O2S/c1-20-13-14-24(30(20)23-15-17-25(33-2)18-16-23)19-26-27(32)31(22-11-7-4-8-12-22)28(34-26)29-21-9-5-3-6-10-21/h3-19H,1-2H3/b26-19-,29-28-
• InChIKey: RUAJXFSSFMXGBW-DSTPSKMHSA-N
• XLogP: 6.60
• TPSA: 46.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 50856451) is (5Z)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is COc1ccc(-n2c(C)ccc2/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1.

What is the InChIKey of (5Z)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is RUAJXFSSFMXGBW-DSTPSKMHSA-N. The full InChI is InChI=1S/C28H23N3O2S/c1-20-13-14-24(30(20)23-15-17-25(33-2)18-16-23)19-26-27(32)31(22-11-7-4-8-12-22)28(34-26)29-21-9-5-3-6-10-21/h3-19H,1-2H3/b26-19-,29-28-.

What are the key properties of (5Z)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

(5Z)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 465.58 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 50856451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).