1-[3-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-2-carboxylic acid

C20H22N2O6S — CID 4975056

IUPAC1-[3-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(C=C2SC(=O)N(CCC(=O)N3CCCCC3C(=O)O)C2=O)cc1
InChIInChI=1S/C20H22N2O6S/c1-28-14-7-5-13(6-8-14)12-16-18(24)22(20(27)29-16)11-9-17(23)21-10-3-2-4-15(21)19(25)26/h5-8,12,15H,2-4,9-11H2,1H3,(H,25,26)
InChIKeyIXYTUUITCDYOBO-UHFFFAOYSA-N
MW418.47 g/mol
LogP2.59
Rot. Bonds6

About 1-[3-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-2-carboxylic acid

1-[3-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-2-carboxylic acid (PubChem CID 4975056) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is 1-[3-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-2-carboxylic acid
PubChem CID4975056
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name1-[3-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(C=C2SC(=O)N(CCC(=O)N3CCCCC3C(=O)O)C2=O)cc1
InChIInChI=1S/C20H22N2O6S/c1-28-14-7-5-13(6-8-14)12-16-18(24)22(20(27)29-16)11-9-17(23)21-10-3-2-4-15(21)19(25)26/h5-8,12,15H,2-4,9-11H2,1H3,(H,25,26)
InChIKeyIXYTUUITCDYOBO-UHFFFAOYSA-N
XLogP2.59
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-[3-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92946371
(5E)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 56730830
1-[3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid
CID 6227250
5-[(4-fluorophenyl)methylidene]-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidine-2,4-dione
CID 4972922
3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 6198769
3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4971443
(5Z)-3-(2-aminoethyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione chloride
CID 21178192
(2S)-1-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylate
CID 7641785
4-[4-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 1348231
5-[(4-methoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 1382702
5-[(4-methoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1378565
1-[3-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid
CID 119175892

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[3-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-2-carboxylic acid (CID 4975056) is 1-[3-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[3-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-2-carboxylic acid is COc1ccc(C=C2SC(=O)N(CCC(=O)N3CCCCC3C(=O)O)C2=O)cc1.
What is the InChIKey of 1-[3-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-2-carboxylic acid?
The InChIKey is IXYTUUITCDYOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-28-14-7-5-13(6-8-14)12-16-18(24)22(20(27)29-16)11-9-17(23)21-10-3-2-4-15(21)19(25)26/h5-8,12,15H,2-4,9-11H2,1H3,(H,25,26).
What are the key properties of 1-[3-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-2-carboxylic acid?
1-[3-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-2-carboxylic acid has a molecular weight of 418.47 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4975056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).