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

C26H27BrN2O6S2 — CID 19197688

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

2-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (PubChem CID 19197688) has the molecular formula C26H27BrN2O6S2 and a molecular weight of 607.55 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
• PubChem CID: 19197688
• Molecular Formula: C26H27BrN2O6S2
• Molecular Weight: 607.55 g/mol
• Exact Mass: 606.05
• IUPAC Name: 2-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
• SMILES: CCOc1cc(/C=C2/SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)cc(Br)c1OCC(=O)N(CC)CC
• InChI: InChI=1S/C26H27BrN2O6S2/c1-4-28(5-2)21(30)15-35-23-18(27)12-16(13-19(23)34-6-3)14-20-24(31)29(26(36)37-20)22(25(32)33)17-10-8-7-9-11-17/h7-14,22H,4-6,15H2,1-3H3,(H,32,33)/b20-14+
• InChIKey: JIILACLLZCOOTP-XSFVSMFZSA-N
• XLogP: 5.12
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.55
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
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 2-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?

The IUPAC name of 2-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (CID 19197688) is 2-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.

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

The canonical SMILES for 2-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is CCOc1cc(/C=C2/SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)cc(Br)c1OCC(=O)N(CC)CC.

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

The InChIKey is JIILACLLZCOOTP-XSFVSMFZSA-N. The full InChI is InChI=1S/C26H27BrN2O6S2/c1-4-28(5-2)21(30)15-35-23-18(27)12-16(13-19(23)34-6-3)14-20-24(31)29(26(36)37-20)22(25(32)33)17-10-8-7-9-11-17/h7-14,22H,4-6,15H2,1-3H3,(H,32,33)/b20-14+.

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

2-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid has a molecular weight of 607.55 g/mol, XLogP of 5.12, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is sourced from PubChem (CID 19197688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).