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

C26H18N4O3S — CID 6050819

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

(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 6050819) has the molecular formula C26H18N4O3S and a molecular weight of 466.52 g/mol. Its IUPAC name is (5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 6050819
• Molecular Formula: C26H18N4O3S
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.11
• IUPAC Name: (5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)S/C(=N\c2ccccc2)N1c1ccccc1
• InChI: InChI=1S/C26H18N4O3S/c31-25-24(18-23-12-7-17-28(23)20-13-15-22(16-14-20)30(32)33)34-26(27-19-8-3-1-4-9-19)29(25)21-10-5-2-6-11-21/h1-18H/b24-18-,27-26-
• InChIKey: QQYMRUFVXBZUQE-DZNDYGJHSA-N
• XLogP: 6.19
• TPSA: 80.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 6050819) is (5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is O=C1/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)S/C(=N\c2ccccc2)N1c1ccccc1.

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

The InChIKey is QQYMRUFVXBZUQE-DZNDYGJHSA-N. The full InChI is InChI=1S/C26H18N4O3S/c31-25-24(18-23-12-7-17-28(23)20-13-15-22(16-14-20)30(32)33)34-26(27-19-8-3-1-4-9-19)29(25)21-10-5-2-6-11-21/h1-18H/b24-18-,27-26-.

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

(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 466.52 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 6050819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).