2-[[2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid

C21H16N2O5S — CID 1390457

IUPAC2-[[2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
SMILESO=C(CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C21H16N2O5S/c24-18(22-16-11-5-4-10-15(16)20(26)27)13-23-19(25)17(29-21(23)28)12-6-9-14-7-2-1-3-8-14/h1-12H,13H2,(H,22,24)(H,26,27)/b9-6+,17-12-
InChIKeyQPFSDFFLHBYCIJ-NPDFUIFFSA-N
MW408.44 g/mol
LogP3.62
Rot. Bonds6

About 2-[[2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid

2-[[2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid (PubChem CID 1390457) has the molecular formula C21H16N2O5S and a molecular weight of 408.44 g/mol. Its IUPAC name is 2-[[2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
PubChem CID1390457
Molecular FormulaC21H16N2O5S
Molecular Weight408.44 g/mol
Exact Mass408.08
IUPAC Name2-[[2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
SMILESO=C(CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C21H16N2O5S/c24-18(22-16-11-5-4-10-15(16)20(26)27)13-23-19(25)17(29-21(23)28)12-6-9-14-7-2-1-3-8-14/h1-12H,13H2,(H,22,24)(H,26,27)/b9-6+,17-12-
InChIKeyQPFSDFFLHBYCIJ-NPDFUIFFSA-N
XLogP3.62
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.62
H-Bond Donors ≤ 52
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 2-[[2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid (CID 1390457) is 2-[[2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid is O=C(CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
The InChIKey is QPFSDFFLHBYCIJ-NPDFUIFFSA-N. The full InChI is InChI=1S/C21H16N2O5S/c24-18(22-16-11-5-4-10-15(16)20(26)27)13-23-19(25)17(29-21(23)28)12-6-9-14-7-2-1-3-8-14/h1-12H,13H2,(H,22,24)(H,26,27)/b9-6+,17-12-.
What are the key properties of 2-[[2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
2-[[2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid has a molecular weight of 408.44 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 1390457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).