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

C27H30N2O4S2 — CID 16630323

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

ethyl 4-[4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate (PubChem CID 16630323) has the molecular formula C27H30N2O4S2 and a molecular weight of 510.68 g/mol. Its IUPAC name is ethyl 4-[4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate
• PubChem CID: 16630323
• Molecular Formula: C27H30N2O4S2
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.16
• IUPAC Name: ethyl 4-[4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(C(C)(C)C)cc3)SC2=S)cc1
• InChI: InChI=1S/C27H30N2O4S2/c1-5-33-25(32)19-10-14-21(15-11-19)28-23(30)7-6-16-29-24(31)22(35-26(29)34)17-18-8-12-20(13-9-18)27(2,3)4/h8-15,17H,5-7,16H2,1-4H3,(H,28,30)/b22-17-
• InChIKey: LHYZPJMMDXIROF-XLNRJJMWSA-N
• XLogP: 5.78
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	5.78
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-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate?

The IUPAC name of ethyl 4-[4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate (CID 16630323) is ethyl 4-[4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate.

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

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

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

The InChIKey is LHYZPJMMDXIROF-XLNRJJMWSA-N. The full InChI is InChI=1S/C27H30N2O4S2/c1-5-33-25(32)19-10-14-21(15-11-19)28-23(30)7-6-16-29-24(31)22(35-26(29)34)17-18-8-12-20(13-9-18)27(2,3)4/h8-15,17H,5-7,16H2,1-4H3,(H,28,30)/b22-17-.

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

ethyl 4-[4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate has a molecular weight of 510.68 g/mol, XLogP of 5.78, 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-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate is sourced from PubChem (CID 16630323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).