[2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate

C27H22N2O7S2 — CID 56727907

About [2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate

[2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate (PubChem CID 56727907) has the molecular formula C27H22N2O7S2 and a molecular weight of 550.61 g/mol. Its IUPAC name is [2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate.

Molecular Properties

• Compound Name: [2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate
• PubChem CID: 56727907
• Molecular Formula: C27H22N2O7S2
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.09
• IUPAC Name: [2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate
• SMILES: CCOc1ccc(N2C(=O)/C(=C/c3ccc(OC(=O)c4cccc([N+](=O)[O-])c4)c(OCC)c3)SC2=S)cc1
• InChI: InChI=1S/C27H22N2O7S2/c1-3-34-21-11-9-19(10-12-21)28-25(30)24(38-27(28)37)15-17-8-13-22(23(14-17)35-4-2)36-26(31)18-6-5-7-20(16-18)29(32)33/h5-16H,3-4H2,1-2H3/b24-15-
• InChIKey: VWWHKHGESUJJOU-IWIPYMOSSA-N
• XLogP: 6.02
• TPSA: 108.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate?

The IUPAC name of [2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate (CID 56727907) is [2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate.

What is the SMILES notation for [2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate?

The canonical SMILES for [2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate is CCOc1ccc(N2C(=O)/C(=C/c3ccc(OC(=O)c4cccc([N+](=O)[O-])c4)c(OCC)c3)SC2=S)cc1.

What is the InChIKey of [2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate?

The InChIKey is VWWHKHGESUJJOU-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H22N2O7S2/c1-3-34-21-11-9-19(10-12-21)28-25(30)24(38-27(28)37)15-17-8-13-22(23(14-17)35-4-2)36-26(31)18-6-5-7-20(16-18)29(32)33/h5-16H,3-4H2,1-2H3/b24-15-.

What are the key properties of [2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate?

[2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate has a molecular weight of 550.61 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate is sourced from PubChem (CID 56727907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).