ethyl 4-[2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperazine-1-carboxylate

C21H25N3O5S2 — CID 6201740

About ethyl 4-[2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperazine-1-carboxylate (PubChem CID 6201740) has the molecular formula C21H25N3O5S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is ethyl 4-[2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperazine-1-carboxylate
• PubChem CID: 6201740
• Molecular Formula: C21H25N3O5S2
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.12
• IUPAC Name: ethyl 4-[2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)CN2C(=O)/C(=C/c3ccc(OCC)cc3)SC2=S)CC1
• InChI: InChI=1S/C21H25N3O5S2/c1-3-28-16-7-5-15(6-8-16)13-17-19(26)24(21(30)31-17)14-18(25)22-9-11-23(12-10-22)20(27)29-4-2/h5-8,13H,3-4,9-12,14H2,1-2H3/b17-13-
• InChIKey: WWRCXTFJRRMOIQ-LGMDPLHJSA-N
• XLogP: 2.59
• TPSA: 79.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	2.59
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': '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-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperazine-1-carboxylate (CID 6201740) is ethyl 4-[2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperazine-1-carboxylate.

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

The canonical SMILES for ethyl 4-[2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN2C(=O)/C(=C/c3ccc(OCC)cc3)SC2=S)CC1.

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

The InChIKey is WWRCXTFJRRMOIQ-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H25N3O5S2/c1-3-28-16-7-5-15(6-8-16)13-17-19(26)24(21(30)31-17)14-18(25)22-9-11-23(12-10-22)20(27)29-4-2/h5-8,13H,3-4,9-12,14H2,1-2H3/b17-13-.

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

ethyl 4-[2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 463.58 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 6201740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).