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

C21H20N2O3S2 — CID 7344222

IUPAC2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
SMILESCCOc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1
InChIInChI=1S/C21H20N2O3S2/c1-3-26-17-9-7-15(8-10-17)12-18-20(25)23(21(27)28-18)13-19(24)22-16-6-4-5-14(2)11-16/h4-12H,3,13H2,1-2H3,(H,22,24)/b18-12+
InChIKeyAVQXVFASXCEATH-LDADJPATSA-N
MW412.54 g/mol
LogP4.23
Rot. Bonds6

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

2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide (PubChem CID 7344222) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
PubChem CID7344222
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
SMILESCCOc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1
InChIInChI=1S/C21H20N2O3S2/c1-3-26-17-9-7-15(8-10-17)12-18-20(25)23(21(27)28-18)13-19(24)22-16-6-4-5-14(2)11-16/h4-12H,3,13H2,1-2H3,(H,22,24)/b18-12+
InChIKeyAVQXVFASXCEATH-LDADJPATSA-N
XLogP4.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)acetamide
CID 6201667
2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 2185199
N-(4-bromophenyl)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 6201700
2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 126181010
2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide
CID 6201731
2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 6201661
N-(3-bromophenyl)-3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 1347316
2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 124664822
2-[(5E)-5-[[4-(2-amino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 2274309
2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 6201751
2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-phenylacetohydrazide
CID 4756756
4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)butanamide
CID 16630112

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide (CID 7344222) is 2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide is CCOc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1.
What is the InChIKey of 2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide?
The InChIKey is AVQXVFASXCEATH-LDADJPATSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c1-3-26-17-9-7-15(8-10-17)12-18-20(25)23(21(27)28-18)13-19(24)22-16-6-4-5-14(2)11-16/h4-12H,3,13H2,1-2H3,(H,22,24)/b18-12+.
What are the key properties of 2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide?
2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 412.54 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 7344222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).