4-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid

C21H24N2O4S2 — CID 16630551

IUPAC4-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid
SMILESCC(/C=C1\SC(=S)N(CCCC(=O)NCCCC(=O)O)C1=O)=C\c1ccccc1
InChIInChI=1S/C21H24N2O4S2/c1-15(13-16-7-3-2-4-8-16)14-17-20(27)23(21(28)29-17)12-6-9-18(24)22-11-5-10-19(25)26/h2-4,7-8,13-14H,5-6,9-12H2,1H3,(H,22,24)(H,25,26)/b15-13+,17-14-
InChIKeyVJDREOCNZUMVLL-FBWUVJDOSA-N
MW432.57 g/mol
LogP3.60
Rot. Bonds10

About 4-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid

4-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid (PubChem CID 16630551) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 4-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid
PubChem CID16630551
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC Name4-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid
SMILESCC(/C=C1\SC(=S)N(CCCC(=O)NCCCC(=O)O)C1=O)=C\c1ccccc1
InChIInChI=1S/C21H24N2O4S2/c1-15(13-16-7-3-2-4-8-16)14-17-20(27)23(21(28)29-17)12-6-9-18(24)22-11-5-10-19(25)26/h2-4,7-8,13-14H,5-6,9-12H2,1H3,(H,22,24)(H,25,26)/b15-13+,17-14-
InChIKeyVJDREOCNZUMVLL-FBWUVJDOSA-N
XLogP3.60
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid
CID 16630489
11-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]undecanoic acid
CID 6388479
6-[(5Z)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6997594
N-benzyl-6-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 16631246
2-[3-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
CID 6532074
3-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoate
CID 7657565
4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
CID 2040656
N-cyclopentyl-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4760355
N-cyclopentyl-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 6531647
4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)butanamide
CID 6531637
(5Z)-3-(3-hydroxypropyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409314
2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139186948

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid?
The IUPAC name of 4-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid (CID 16630551) is 4-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid.
What is the SMILES notation for 4-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid?
The canonical SMILES for 4-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid is CC(/C=C1\SC(=S)N(CCCC(=O)NCCCC(=O)O)C1=O)=C\c1ccccc1.
What is the InChIKey of 4-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid?
The InChIKey is VJDREOCNZUMVLL-FBWUVJDOSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-15(13-16-7-3-2-4-8-16)14-17-20(27)23(21(28)29-17)12-6-9-18(24)22-11-5-10-19(25)26/h2-4,7-8,13-14H,5-6,9-12H2,1H3,(H,22,24)(H,25,26)/b15-13+,17-14-.
What are the key properties of 4-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid?
4-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid has a molecular weight of 432.57 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid is sourced from PubChem (CID 16630551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).