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

C28H31BrN2O6S2 — CID 19198106

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

ethyl 2-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (PubChem CID 19198106) has the molecular formula C28H31BrN2O6S2 and a molecular weight of 635.60 g/mol. Its IUPAC name is ethyl 2-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

Molecular Properties

• Compound Name: ethyl 2-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• PubChem CID: 19198106
• Molecular Formula: C28H31BrN2O6S2
• Molecular Weight: 635.60 g/mol
• Exact Mass: 634.08
• IUPAC Name: ethyl 2-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]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)N(CC)CC)c(OCC)c2)SC1=S
• InChI: InChI=1S/C28H31BrN2O6S2/c1-5-30(6-2)23(32)17-37-25-20(29)14-18(15-21(25)35-7-3)16-22-26(33)31(28(38)39-22)24(27(34)36-8-4)19-12-10-9-11-13-19/h9-16,24H,5-8,17H2,1-4H3/b22-16+
• InChIKey: RMERVRKINOZLBR-CJLVFECKSA-N
• XLogP: 5.60
• TPSA: 85.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.60
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The IUPAC name of ethyl 2-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (CID 19198106) is ethyl 2-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

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

The canonical SMILES for ethyl 2-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]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)N(CC)CC)c(OCC)c2)SC1=S.

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

The InChIKey is RMERVRKINOZLBR-CJLVFECKSA-N. The full InChI is InChI=1S/C28H31BrN2O6S2/c1-5-30(6-2)23(32)17-37-25-20(29)14-18(15-21(25)35-7-3)16-22-26(33)31(28(38)39-22)24(27(34)36-8-4)19-12-10-9-11-13-19/h9-16,24H,5-8,17H2,1-4H3/b22-16+.

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

ethyl 2-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate has a molecular weight of 635.60 g/mol, XLogP of 5.60, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is sourced from PubChem (CID 19198106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).