2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide

C22H22N2O5S2 — CID 4757990

IUPAC2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)C(=Cc3ccc(OC)c(OC)c3)SC2=S)cc1
InChIInChI=1S/C22H22N2O5S2/c1-4-29-16-8-6-15(7-9-16)23-20(25)13-24-21(26)19(31-22(24)30)12-14-5-10-17(27-2)18(11-14)28-3/h5-12H,4,13H2,1-3H3,(H,23,25)
InChIKeyLGUIGJPFKVNFOD-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.94
Rot. Bonds8

About 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide

2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 4757990) has the molecular formula C22H22N2O5S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
PubChem CID4757990
Molecular FormulaC22H22N2O5S2
Molecular Weight458.56 g/mol
Exact Mass458.10
IUPAC Name2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)C(=Cc3ccc(OC)c(OC)c3)SC2=S)cc1
InChIInChI=1S/C22H22N2O5S2/c1-4-29-16-8-6-15(7-9-16)23-20(25)13-24-21(26)19(31-22(24)30)12-14-5-10-17(27-2)18(11-14)28-3/h5-12H,4,13H2,1-3H3,(H,23,25)
InChIKeyLGUIGJPFKVNFOD-UHFFFAOYSA-N
XLogP3.94
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide
CID 4759178
2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 16629272
butyl 4-[[2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 4758039
N-(4-bromophenyl)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 6201700
2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)acetamide
CID 34886657
2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)acetamide
CID 6201667
N-(4-methoxyphenyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 6393254
N-(4-ethoxyphenyl)-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 16630369
N-(4-ethoxyphenyl)-2-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629278
N-(4-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126169626
2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 7344222
4-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide
CID 2269168

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide (CID 4757990) is 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CN2C(=O)C(=Cc3ccc(OC)c(OC)c3)SC2=S)cc1.
What is the InChIKey of 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is LGUIGJPFKVNFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S2/c1-4-29-16-8-6-15(7-9-16)23-20(25)13-24-21(26)19(31-22(24)30)12-14-5-10-17(27-2)18(11-14)28-3/h5-12H,4,13H2,1-3H3,(H,23,25).
What are the key properties of 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?
2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 458.56 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 4757990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).