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

C23H21ClN2O4S2 — CID 6250153

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

ethyl 4-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate (PubChem CID 6250153) has the molecular formula C23H21ClN2O4S2 and a molecular weight of 489.02 g/mol. Its IUPAC name is ethyl 4-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate
• PubChem CID: 6250153
• Molecular Formula: C23H21ClN2O4S2
• Molecular Weight: 489.02 g/mol
• Exact Mass: 488.06
• IUPAC Name: ethyl 4-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)cc1
• InChI: InChI=1S/C23H21ClN2O4S2/c1-2-30-22(29)16-7-11-18(12-8-16)25-20(27)4-3-13-26-21(28)19(32-23(26)31)14-15-5-9-17(24)10-6-15/h5-12,14H,2-4,13H2,1H3,(H,25,27)/b19-14-
• InChIKey: OKGBDIALTXYUMP-RGEXLXHISA-N
• XLogP: 5.14
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.02
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate?

The IUPAC name of ethyl 4-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate (CID 6250153) is ethyl 4-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate.

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

The canonical SMILES for ethyl 4-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)cc1.

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

The InChIKey is OKGBDIALTXYUMP-RGEXLXHISA-N. The full InChI is InChI=1S/C23H21ClN2O4S2/c1-2-30-22(29)16-7-11-18(12-8-16)25-20(27)4-3-13-26-21(28)19(32-23(26)31)14-15-5-9-17(24)10-6-15/h5-12,14H,2-4,13H2,1H3,(H,25,27)/b19-14-.

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

ethyl 4-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate has a molecular weight of 489.02 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate is sourced from PubChem (CID 6250153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).