ethyl 4-[(5Z)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

C20H24BrNO5S2 — CID 19199343

About ethyl 4-[(5Z)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

ethyl 4-[(5Z)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (PubChem CID 19199343) has the molecular formula C20H24BrNO5S2 and a molecular weight of 502.45 g/mol. Its IUPAC name is ethyl 4-[(5Z)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[(5Z)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• PubChem CID: 19199343
• Molecular Formula: C20H24BrNO5S2
• Molecular Weight: 502.45 g/mol
• Exact Mass: 501.03
• IUPAC Name: ethyl 4-[(5Z)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• SMILES: CCOC(=O)CCCN1C(=O)/C(=C/c2cc(Br)c(OC(C)C)c(OC)c2)SC1=S
• InChI: InChI=1S/C20H24BrNO5S2/c1-5-26-17(23)7-6-8-22-19(24)16(29-20(22)28)11-13-9-14(21)18(27-12(2)3)15(10-13)25-4/h9-12H,5-8H2,1-4H3/b16-11-
• InChIKey: FBXJESHCCZGJBP-WJDWOHSUSA-N
• XLogP: 4.79
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.45
LogP ≤ 5	4.79
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-[(5Z)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

The IUPAC name of ethyl 4-[(5Z)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (CID 19199343) is ethyl 4-[(5Z)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

What is the SMILES notation for ethyl 4-[(5Z)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

The canonical SMILES for ethyl 4-[(5Z)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is CCOC(=O)CCCN1C(=O)/C(=C/c2cc(Br)c(OC(C)C)c(OC)c2)SC1=S.

What is the InChIKey of ethyl 4-[(5Z)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

The InChIKey is FBXJESHCCZGJBP-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H24BrNO5S2/c1-5-26-17(23)7-6-8-22-19(24)16(29-20(22)28)11-13-9-14(21)18(27-12(2)3)15(10-13)25-4/h9-12H,5-8H2,1-4H3/b16-11-.

What are the key properties of ethyl 4-[(5Z)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

ethyl 4-[(5Z)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate has a molecular weight of 502.45 g/mol, XLogP of 4.79, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(5Z)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is sourced from PubChem (CID 19199343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).