5-[[2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one

C28H26N2O5S2 — CID 3534276

About 5-[[2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3534276) has the molecular formula C28H26N2O5S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 5-[[2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3534276
• Molecular Formula: C28H26N2O5S2
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.13
• IUPAC Name: 5-[[2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(C(C)C)c(OCCOc2ccc([N+](=O)[O-])cc2C=C2SC(=S)N(c3ccccc3)C2=O)c1
• InChI: InChI=1S/C28H26N2O5S2/c1-18(2)23-11-9-19(3)15-25(23)35-14-13-34-24-12-10-22(30(32)33)16-20(24)17-26-27(31)29(28(36)37-26)21-7-5-4-6-8-21/h4-12,15-18H,13-14H2,1-3H3
• InChIKey: ZTJRFVDLKSRNPL-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 81.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	6.89
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 5-[[2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3534276) is 5-[[2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(C(C)C)c(OCCOc2ccc([N+](=O)[O-])cc2C=C2SC(=S)N(c3ccccc3)C2=O)c1.

What is the InChIKey of 5-[[2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ZTJRFVDLKSRNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5S2/c1-18(2)23-11-9-19(3)15-25(23)35-14-13-34-24-12-10-22(30(32)33)16-20(24)17-26-27(31)29(28(36)37-26)21-7-5-4-6-8-21/h4-12,15-18H,13-14H2,1-3H3.

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

5-[[2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 534.66 g/mol, XLogP of 6.89, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3534276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).