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

C26H27BrN2O6S2 — CID 19197864

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

methyl 2-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (PubChem CID 19197864) has the molecular formula C26H27BrN2O6S2 and a molecular weight of 607.55 g/mol. Its IUPAC name is methyl 2-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

Molecular Properties

• Compound Name: methyl 2-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• PubChem CID: 19197864
• Molecular Formula: C26H27BrN2O6S2
• Molecular Weight: 607.55 g/mol
• Exact Mass: 606.05
• IUPAC Name: methyl 2-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• SMILES: CCN(CC)C(=O)COc1c(Br)cc(/C=C2/SC(=S)N(C(C(=O)OC)c3ccccc3)C2=O)cc1OC
• InChI: InChI=1S/C26H27BrN2O6S2/c1-5-28(6-2)21(30)15-35-23-18(27)12-16(13-19(23)33-3)14-20-24(31)29(26(36)37-20)22(25(32)34-4)17-10-8-7-9-11-17/h7-14,22H,5-6,15H2,1-4H3/b20-14+
• InChIKey: HWVHOGNEIBLLCK-XSFVSMFZSA-N
• XLogP: 4.82
• TPSA: 85.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.55
LogP ≤ 5	4.82
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 methyl 2-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The IUPAC name of methyl 2-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (CID 19197864) is methyl 2-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

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

The canonical SMILES for methyl 2-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is CCN(CC)C(=O)COc1c(Br)cc(/C=C2/SC(=S)N(C(C(=O)OC)c3ccccc3)C2=O)cc1OC.

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

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

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

methyl 2-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate has a molecular weight of 607.55 g/mol, XLogP of 4.82, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is sourced from PubChem (CID 19197864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).