ethyl 4-[6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]piperazine-1-carboxylate

C24H31N3O5S2 — CID 4759114

About ethyl 4-[6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]piperazine-1-carboxylate

ethyl 4-[6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]piperazine-1-carboxylate (PubChem CID 4759114) has the molecular formula C24H31N3O5S2 and a molecular weight of 505.66 g/mol. Its IUPAC name is ethyl 4-[6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]piperazine-1-carboxylate
• PubChem CID: 4759114
• Molecular Formula: C24H31N3O5S2
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.17
• IUPAC Name: ethyl 4-[6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)CCCCCN2C(=O)C(=Cc3ccc(OC)cc3)SC2=S)CC1
• InChI: InChI=1S/C24H31N3O5S2/c1-3-32-23(30)26-15-13-25(14-16-26)21(28)7-5-4-6-12-27-22(29)20(34-24(27)33)17-18-8-10-19(31-2)11-9-18/h8-11,17H,3-7,12-16H2,1-2H3
• InChIKey: DGGSFVGSSABWBR-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 79.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	3.76
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]piperazine-1-carboxylate (CID 4759114) is ethyl 4-[6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCCCCN2C(=O)C(=Cc3ccc(OC)cc3)SC2=S)CC1.

What is the InChIKey of ethyl 4-[6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]piperazine-1-carboxylate?

The InChIKey is DGGSFVGSSABWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S2/c1-3-32-23(30)26-15-13-25(14-16-26)21(28)7-5-4-6-12-27-22(29)20(34-24(27)33)17-18-8-10-19(31-2)11-9-18/h8-11,17H,3-7,12-16H2,1-2H3.

What are the key properties of ethyl 4-[6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]piperazine-1-carboxylate?

ethyl 4-[6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]piperazine-1-carboxylate has a molecular weight of 505.66 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 4759114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).