ethyl 4-[3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate

C29H26N2O5S2 — CID 16629783

About ethyl 4-[3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate

ethyl 4-[3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate (PubChem CID 16629783) has the molecular formula C29H26N2O5S2 and a molecular weight of 546.67 g/mol. Its IUPAC name is ethyl 4-[3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
• PubChem CID: 16629783
• Molecular Formula: C29H26N2O5S2
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.13
• IUPAC Name: ethyl 4-[3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3cccc(OCc4ccccc4)c3)SC2=S)cc1
• InChI: InChI=1S/C29H26N2O5S2/c1-2-35-28(34)22-11-13-23(14-12-22)30-26(32)15-16-31-27(33)25(38-29(31)37)18-21-9-6-10-24(17-21)36-19-20-7-4-3-5-8-20/h3-14,17-18H,2,15-16,19H2,1H3,(H,30,32)/b25-18-
• InChIKey: RVEWEMBUZLJWSM-BWAHOGKJSA-N
• XLogP: 5.67
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate?

The IUPAC name of ethyl 4-[3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate (CID 16629783) is ethyl 4-[3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate.

What is the SMILES notation for ethyl 4-[3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate?

The canonical SMILES for ethyl 4-[3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3cccc(OCc4ccccc4)c3)SC2=S)cc1.

What is the InChIKey of ethyl 4-[3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate?

The InChIKey is RVEWEMBUZLJWSM-BWAHOGKJSA-N. The full InChI is InChI=1S/C29H26N2O5S2/c1-2-35-28(34)22-11-13-23(14-12-22)30-26(32)15-16-31-27(33)25(38-29(31)37)18-21-9-6-10-24(17-21)36-19-20-7-4-3-5-8-20/h3-14,17-18H,2,15-16,19H2,1H3,(H,30,32)/b25-18-.

What are the key properties of ethyl 4-[3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate?

ethyl 4-[3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate has a molecular weight of 546.67 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate is sourced from PubChem (CID 16629783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).