ethyl 4-[[2-[4-[(Z)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoate

C25H24N2O6S2 — CID 44821236

About ethyl 4-[[2-[4-[(Z)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoate

ethyl 4-[[2-[4-[(Z)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoate (PubChem CID 44821236) has the molecular formula C25H24N2O6S2 and a molecular weight of 512.61 g/mol. Its IUPAC name is ethyl 4-[[2-[4-[(Z)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[4-[(Z)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoate
• PubChem CID: 44821236
• Molecular Formula: C25H24N2O6S2
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.11
• IUPAC Name: ethyl 4-[[2-[4-[(Z)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)COc2ccc(/C=C3\SC(=S)N(C4CC4)C3=O)cc2OC)cc1
• InChI: InChI=1S/C25H24N2O6S2/c1-3-32-24(30)16-5-7-17(8-6-16)26-22(28)14-33-19-11-4-15(12-20(19)31-2)13-21-23(29)27(18-9-10-18)25(34)35-21/h4-8,11-13,18H,3,9-10,14H2,1-2H3,(H,26,28)/b21-13-
• InChIKey: DCBOJGABPJITMN-BKUYFWCQSA-N
• XLogP: 4.25
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[[2-[4-[(Z)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[4-[(Z)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoate (CID 44821236) is ethyl 4-[[2-[4-[(Z)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[4-[(Z)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[4-[(Z)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COc2ccc(/C=C3\SC(=S)N(C4CC4)C3=O)cc2OC)cc1.

What is the InChIKey of ethyl 4-[[2-[4-[(Z)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoate?

The InChIKey is DCBOJGABPJITMN-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H24N2O6S2/c1-3-32-24(30)16-5-7-17(8-6-16)26-22(28)14-33-19-11-4-15(12-20(19)31-2)13-21-23(29)27(18-9-10-18)25(34)35-21/h4-8,11-13,18H,3,9-10,14H2,1-2H3,(H,26,28)/b21-13-.

What are the key properties of ethyl 4-[[2-[4-[(Z)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoate?

ethyl 4-[[2-[4-[(Z)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoate has a molecular weight of 512.61 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[4-[(Z)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoate is sourced from PubChem (CID 44821236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).