ethyl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate

C28H29BrN2O7S2 — CID 19198104

About ethyl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate

ethyl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (PubChem CID 19198104) has the molecular formula C28H29BrN2O7S2 and a molecular weight of 649.59 g/mol. Its IUPAC name is ethyl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

Molecular Properties

• Compound Name: ethyl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• PubChem CID: 19198104
• Molecular Formula: C28H29BrN2O7S2
• Molecular Weight: 649.59 g/mol
• Exact Mass: 648.06
• IUPAC Name: ethyl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• SMILES: CCOC(=O)C(c1ccccc1)N1C(=O)/C(=C\c2cc(Br)c(OCC(=O)N3CCOCC3)c(OCC)c2)SC1=S
• InChI: InChI=1S/C28H29BrN2O7S2/c1-3-36-21-15-18(14-20(29)25(21)38-17-23(32)30-10-12-35-13-11-30)16-22-26(33)31(28(39)40-22)24(27(34)37-4-2)19-8-6-5-7-9-19/h5-9,14-16,24H,3-4,10-13,17H2,1-2H3/b22-16+
• InChIKey: SECMQFZSPGHLBO-CJLVFECKSA-N
• XLogP: 4.59
• TPSA: 94.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.59
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The IUPAC name of ethyl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (CID 19198104) is ethyl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

What is the SMILES notation for ethyl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The canonical SMILES for ethyl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is CCOC(=O)C(c1ccccc1)N1C(=O)/C(=C\c2cc(Br)c(OCC(=O)N3CCOCC3)c(OCC)c2)SC1=S.

What is the InChIKey of ethyl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The InChIKey is SECMQFZSPGHLBO-CJLVFECKSA-N. The full InChI is InChI=1S/C28H29BrN2O7S2/c1-3-36-21-15-18(14-20(29)25(21)38-17-23(32)30-10-12-35-13-11-30)16-22-26(33)31(28(39)40-22)24(27(34)37-4-2)19-8-6-5-7-9-19/h5-9,14-16,24H,3-4,10-13,17H2,1-2H3/b22-16+.

What are the key properties of ethyl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

ethyl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate has a molecular weight of 649.59 g/mol, XLogP of 4.59, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is sourced from PubChem (CID 19198104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).