(5Z)-3-(3-nitrophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H18N2O5S2 — CID 126357816

About (5Z)-3-(3-nitrophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(3-nitrophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126357816) has the molecular formula C24H18N2O5S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is (5Z)-3-(3-nitrophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(3-nitrophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126357816
• Molecular Formula: C24H18N2O5S2
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.07
• IUPAC Name: (5Z)-3-(3-nitrophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cccc(OCCOc3ccccc3)c2)SC(=S)N1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H18N2O5S2/c27-23-22(33-24(32)25(23)18-7-5-8-19(16-18)26(28)29)15-17-6-4-11-21(14-17)31-13-12-30-20-9-2-1-3-10-20/h1-11,14-16H,12-13H2/b22-15-
• InChIKey: WLSYTHJHOPQDHY-JCMHNJIXSA-N
• XLogP: 5.46
• TPSA: 81.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-3-(3-nitrophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(3-nitrophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126357816) is (5Z)-3-(3-nitrophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(3-nitrophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cccc(OCCOc3ccccc3)c2)SC(=S)N1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is WLSYTHJHOPQDHY-JCMHNJIXSA-N. The full InChI is InChI=1S/C24H18N2O5S2/c27-23-22(33-24(32)25(23)18-7-5-8-19(16-18)26(28)29)15-17-6-4-11-21(14-17)31-13-12-30-20-9-2-1-3-10-20/h1-11,14-16H,12-13H2/b22-15-.

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

(5Z)-3-(3-nitrophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 478.55 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(3-nitrophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126357816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).