3-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]propanoic acid

C19H16N2O5S2 — CID 6177941

IUPAC3-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)CC(N2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)C1=O
InChIInChI=1S/C19H16N2O5S2/c22-15-11-13(17(25)20(15)10-9-16(23)24)21-18(26)14(28-19(21)27)8-4-7-12-5-2-1-3-6-12/h1-8,13H,9-11H2,(H,23,24)/b7-4+,14-8-
InChIKeyCJSIAZNEOJCHLA-UQAUATQKSA-N
MW416.48 g/mol
LogP2.05
Rot. Bonds6

About 3-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]propanoic acid

3-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]propanoic acid (PubChem CID 6177941) has the molecular formula C19H16N2O5S2 and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]propanoic acid
PubChem CID6177941
Molecular FormulaC19H16N2O5S2
Molecular Weight416.48 g/mol
Exact Mass416.05
IUPAC Name3-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)CC(N2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)C1=O
InChIInChI=1S/C19H16N2O5S2/c22-15-11-13(17(25)20(15)10-9-16(23)24)21-18(26)14(28-19(21)27)8-4-7-12-5-2-1-3-6-12/h1-8,13H,9-11H2,(H,23,24)/b7-4+,14-8-
InChIKeyCJSIAZNEOJCHLA-UQAUATQKSA-N
XLogP2.05
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]pentanoic acid
CID 16632492
4-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]benzoic acid
CID 6177939
2-[(3R)-3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]acetate
CID 2139008
1-(4-ethoxyphenyl)-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidine-2,5-dione
CID 6384219
(5Z)-3-[3-oxo-3-[4-[3-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]propyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6204608
5-cinnamylidene-3-[6-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4629427
N-(1-adamantyl)-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6204561
5-cinnamylidene-3-[4-[4-[3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4760309
2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 1335217
(5Z)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6387947
N-(1-adamantyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide
CID 4760263
4-[(5E)-5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
CID 154810590

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]propanoic acid (CID 6177941) is 3-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]propanoic acid is O=C(O)CCN1C(=O)CC(N2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)C1=O.
What is the InChIKey of 3-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]propanoic acid?
The InChIKey is CJSIAZNEOJCHLA-UQAUATQKSA-N. The full InChI is InChI=1S/C19H16N2O5S2/c22-15-11-13(17(25)20(15)10-9-16(23)24)21-18(26)14(28-19(21)27)8-4-7-12-5-2-1-3-6-12/h1-8,13H,9-11H2,(H,23,24)/b7-4+,14-8-.
What are the key properties of 3-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]propanoic acid?
3-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 416.48 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 6177941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).