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

C20H22N2O6S — CID 6222258

IUPAC1-[3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid
SMILESCOc1cccc(/C=C2\SC(=O)N(CCC(=O)N3CCC(C(=O)O)CC3)C2=O)c1
InChIInChI=1S/C20H22N2O6S/c1-28-15-4-2-3-13(11-15)12-16-18(24)22(20(27)29-16)10-7-17(23)21-8-5-14(6-9-21)19(25)26/h2-4,11-12,14H,5-10H2,1H3,(H,25,26)/b16-12-
InChIKeyIQZSRGATADCKTM-VBKFSLOCSA-N
MW418.47 g/mol
LogP2.44
Rot. Bonds6

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

1-[3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid (PubChem CID 6222258) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is 1-[3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid
PubChem CID6222258
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name1-[3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid
SMILESCOc1cccc(/C=C2\SC(=O)N(CCC(=O)N3CCC(C(=O)O)CC3)C2=O)c1
InChIInChI=1S/C20H22N2O6S/c1-28-15-4-2-3-13(11-15)12-16-18(24)22(20(27)29-16)10-7-17(23)21-8-5-14(6-9-21)19(25)26/h2-4,11-12,14H,5-10H2,1H3,(H,25,26)/b16-12-
InChIKeyIQZSRGATADCKTM-VBKFSLOCSA-N
XLogP2.44
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 ≤ 52.44
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

2-(5-(3-Methoxybenzylidene)-2,4-dioxothiazolidin-3-yl)acetic acid
CID 6229410
5-(3-Methoxybenzylidene)-3-[3-oxo-3-(1-piperidinyl)propyl]-2-thioxo-1,3-thiazolidin-4-one
CID 1231390
6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 1646268
3-[5-(4-Methoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 1940556
4-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1416323
5-(4-Methoxy-benzylidene)-3-[3-(4-methyl-piperazin-1-yl)-3-oxo-propyl]-thiazolidine-2,4-dione
CID 1554514
Methyl 1-[3-(4-methoxyphenyl)acryloyl]-4-piperidinecarboxylate
CID 2162384
(Z)-5-(3-methoxybenzylidene)-3-(4-oxo-4-(piperidin-1-yl)butyl)-2-thioxothiazolidin-4-one
CID 6201889
3-{3-[2-(2-Hydroxyethyl)piperidyl]-3-oxopropyl}-5-[(2-methoxyphenyl)methylene]-1,3-thiazolidine-2,4-dione
CID 6225565
3-{4-[2-(2-Hydroxyethyl)piperidyl]-4-oxobutyl}-5-[(3-methoxyphenyl)methylene]-2-thioxo-1,3-thiazolidin-4-one
CID 6236956
2-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 35583625
4-[5-(3,4-Dimethoxy-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-butyric acid
CID 1416325

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid (CID 6222258) is 1-[3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid is COc1cccc(/C=C2\SC(=O)N(CCC(=O)N3CCC(C(=O)O)CC3)C2=O)c1.
What is the InChIKey of 1-[3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid?
The InChIKey is IQZSRGATADCKTM-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-28-15-4-2-3-13(11-15)12-16-18(24)22(20(27)29-16)10-7-17(23)21-8-5-14(6-9-21)19(25)26/h2-4,11-12,14H,5-10H2,1H3,(H,25,26)/b16-12-.
What are the key properties of 1-[3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid?
1-[3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid has a molecular weight of 418.47 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 6222258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).