4-[[(5Z)-2,4-dioxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid

C27H19NO5S — CID 53361120

IUPAC4-[[(5Z)-2,4-dioxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(/C=C/C(=O)c4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C27H19NO5S/c29-23(21-4-2-1-3-5-21)15-12-18-6-8-19(9-7-18)16-24-25(30)28(27(33)34-24)17-20-10-13-22(14-11-20)26(31)32/h1-16H,17H2,(H,31,32)/b15-12+,24-16-
InChIKeyDBEKRAJNZGHPFO-SMDHAYCWSA-N
MW469.52 g/mol
LogP5.52
Rot. Bonds7

About 4-[[(5Z)-2,4-dioxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid

4-[[(5Z)-2,4-dioxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid (PubChem CID 53361120) has the molecular formula C27H19NO5S and a molecular weight of 469.52 g/mol. Its IUPAC name is 4-[[(5Z)-2,4-dioxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5Z)-2,4-dioxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid
PubChem CID53361120
Molecular FormulaC27H19NO5S
Molecular Weight469.52 g/mol
Exact Mass469.10
IUPAC Name4-[[(5Z)-2,4-dioxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(/C=C/C(=O)c4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C27H19NO5S/c29-23(21-4-2-1-3-5-21)15-12-18-6-8-19(9-7-18)16-24-25(30)28(27(33)34-24)17-20-10-13-22(14-11-20)26(31)32/h1-16H,17H2,(H,31,32)/b15-12+,24-16-
InChIKeyDBEKRAJNZGHPFO-SMDHAYCWSA-N
XLogP5.52
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 55.52
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'}

Analyze 4-[[(5Z)-2,4-dioxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5Z)-2,4-dioxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(5Z)-2,4-dioxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid (CID 53361120) is 4-[[(5Z)-2,4-dioxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5Z)-2,4-dioxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(5Z)-2,4-dioxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(/C=C/C(=O)c4ccccc4)cc3)C2=O)cc1.
What is the InChIKey of 4-[[(5Z)-2,4-dioxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The InChIKey is DBEKRAJNZGHPFO-SMDHAYCWSA-N. The full InChI is InChI=1S/C27H19NO5S/c29-23(21-4-2-1-3-5-21)15-12-18-6-8-19(9-7-18)16-24-25(30)28(27(33)34-24)17-20-10-13-22(14-11-20)26(31)32/h1-16H,17H2,(H,31,32)/b15-12+,24-16-.
What are the key properties of 4-[[(5Z)-2,4-dioxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid?
4-[[(5Z)-2,4-dioxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid has a molecular weight of 469.52 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5Z)-2,4-dioxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 53361120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).