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

C19H20N2O5S — CID 6237059

IUPAC1-[3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCN2C(=O)S/C(=C\c3ccccc3)C2=O)CC1
InChIInChI=1S/C19H20N2O5S/c22-16(20-9-6-14(7-10-20)18(24)25)8-11-21-17(23)15(27-19(21)26)12-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H,24,25)/b15-12-
InChIKeyAZRQLCNTOCXSSL-QINSGFPZSA-N
MW388.45 g/mol
LogP2.44
Rot. Bonds5

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

1-[3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid (PubChem CID 6237059) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is 1-[3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid
PubChem CID6237059
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name1-[3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCN2C(=O)S/C(=C\c3ccccc3)C2=O)CC1
InChIInChI=1S/C19H20N2O5S/c22-16(20-9-6-14(7-10-20)18(24)25)8-11-21-17(23)15(27-19(21)26)12-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H,24,25)/b15-12-
InChIKeyAZRQLCNTOCXSSL-QINSGFPZSA-N
XLogP2.44
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid (CID 6237059) is 1-[3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)CCN2C(=O)S/C(=C\c3ccccc3)C2=O)CC1.
What is the InChIKey of 1-[3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid?
The InChIKey is AZRQLCNTOCXSSL-QINSGFPZSA-N. The full InChI is InChI=1S/C19H20N2O5S/c22-16(20-9-6-14(7-10-20)18(24)25)8-11-21-17(23)15(27-19(21)26)12-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H,24,25)/b15-12-.
What are the key properties of 1-[3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid?
1-[3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid has a molecular weight of 388.45 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 6237059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).