ethyl 6-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

C25H27NO4S2 — CID 19196065

About ethyl 6-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

ethyl 6-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (PubChem CID 19196065) has the molecular formula C25H27NO4S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is ethyl 6-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

Molecular Properties

• Compound Name: ethyl 6-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
• PubChem CID: 19196065
• Molecular Formula: C25H27NO4S2
• Molecular Weight: 469.63 g/mol
• Exact Mass: 469.14
• IUPAC Name: ethyl 6-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
• SMILES: CCOC(=O)CCCCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)SC1=S
• InChI: InChI=1S/C25H27NO4S2/c1-2-29-23(27)11-7-4-8-16-26-24(28)22(32-25(26)31)17-19-12-14-21(15-13-19)30-18-20-9-5-3-6-10-20/h3,5-6,9-10,12-15,17H,2,4,7-8,11,16,18H2,1H3/b22-17-
• InChIKey: YWUPRPOPYGBXFW-XLNRJJMWSA-N
• XLogP: 5.59
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 6-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The IUPAC name of ethyl 6-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (CID 19196065) is ethyl 6-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

What is the SMILES notation for ethyl 6-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The canonical SMILES for ethyl 6-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is CCOC(=O)CCCCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)SC1=S.

What is the InChIKey of ethyl 6-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The InChIKey is YWUPRPOPYGBXFW-XLNRJJMWSA-N. The full InChI is InChI=1S/C25H27NO4S2/c1-2-29-23(27)11-7-4-8-16-26-24(28)22(32-25(26)31)17-19-12-14-21(15-13-19)30-18-20-9-5-3-6-10-20/h3,5-6,9-10,12-15,17H,2,4,7-8,11,16,18H2,1H3/b22-17-.

What are the key properties of ethyl 6-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

ethyl 6-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate has a molecular weight of 469.63 g/mol, XLogP of 5.59, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is sourced from PubChem (CID 19196065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).