1-[2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]piperidine-4-carboxylic acid

C20H20N2O4S2 — CID 4895708

IUPAC1-[2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CN2C(=O)C(=CC=Cc3ccccc3)SC2=S)CC1
InChIInChI=1S/C20H20N2O4S2/c23-17(21-11-9-15(10-12-21)19(25)26)13-22-18(24)16(28-20(22)27)8-4-7-14-5-2-1-3-6-14/h1-8,15H,9-13H2,(H,25,26)
InChIKeyBBHPWBFGMLWZRF-UHFFFAOYSA-N
MW416.52 g/mol
LogP2.77
Rot. Bonds5

About 1-[2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]piperidine-4-carboxylic acid

1-[2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]piperidine-4-carboxylic acid (PubChem CID 4895708) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is 1-[2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]piperidine-4-carboxylic acid
PubChem CID4895708
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Name1-[2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CN2C(=O)C(=CC=Cc3ccccc3)SC2=S)CC1
InChIInChI=1S/C20H20N2O4S2/c23-17(21-11-9-15(10-12-21)19(25)26)13-22-18(24)16(28-20(22)27)8-4-7-14-5-2-1-3-6-14/h1-8,15H,9-13H2,(H,25,26)
InChIKeyBBHPWBFGMLWZRF-UHFFFAOYSA-N
XLogP2.77
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.77
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

(5Z)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6387947
1-[3-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid
CID 4912713
(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-[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
3-ethyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350634
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
5-benzylidene-3-(2-oxo-2-piperidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4755559
2-[(5E)-4-oxo-5-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 59595237
ethyl 2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate
CID 1383933
(5Z)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6531528
N-benzyl-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 6387982
N-benzyl-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629525

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]piperidine-4-carboxylic acid (CID 4895708) is 1-[2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)CN2C(=O)C(=CC=Cc3ccccc3)SC2=S)CC1.
What is the InChIKey of 1-[2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]piperidine-4-carboxylic acid?
The InChIKey is BBHPWBFGMLWZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c23-17(21-11-9-15(10-12-21)19(25)26)13-22-18(24)16(28-20(22)27)8-4-7-14-5-2-1-3-6-14/h1-8,15H,9-13H2,(H,25,26).
What are the key properties of 1-[2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]piperidine-4-carboxylic acid?
1-[2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]piperidine-4-carboxylic acid has a molecular weight of 416.52 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4895708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).