2-[(2E)-4-oxo-2-(3-phenylbut-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid

C15H15NO3S — CID 6479428

IUPAC2-[(2E)-4-oxo-2-(3-phenylbut-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(=C/C=C1\NC(=O)C(CC(=O)O)S1)c1ccccc1
InChIInChI=1S/C15H15NO3S/c1-10(11-5-3-2-4-6-11)7-8-13-16-15(19)12(20-13)9-14(17)18/h2-8,12H,9H2,1H3,(H,16,19)(H,17,18)/b10-7?,13-8+
InChIKeyDPDSUIAXLIHYOO-NVCCEWIFSA-N
MW289.36 g/mol
LogP2.64
Rot. Bonds4

About 2-[(2E)-4-oxo-2-(3-phenylbut-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid

2-[(2E)-4-oxo-2-(3-phenylbut-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 6479428) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-[(2E)-4-oxo-2-(3-phenylbut-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-4-oxo-2-(3-phenylbut-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid
PubChem CID6479428
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name2-[(2E)-4-oxo-2-(3-phenylbut-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(=C/C=C1\NC(=O)C(CC(=O)O)S1)c1ccccc1
InChIInChI=1S/C15H15NO3S/c1-10(11-5-3-2-4-6-11)7-8-13-16-15(19)12(20-13)9-14(17)18/h2-8,12H,9H2,1H3,(H,16,19)(H,17,18)/b10-7?,13-8+
InChIKeyDPDSUIAXLIHYOO-NVCCEWIFSA-N
XLogP2.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2E)-4-oxo-2-(3-phenylpent-2-enylidene)thiazolidin-5-yl]acetic acid
CID 6479430
(4-Oxo-2-((1-phenyl-ethylidene)-hydrazono)-thiazolidin-5-YL)-acetic acid
CID 135501469
{(2Z)-4-oxo-2-[(2E)-(1-phenylethylidene)hydrazinylidene]-1,3-thiazolidin-5-yl}acetic acid
CID 135644318
2-[(2E)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135421594
{4-oxo-2-[(2Z)-2-(1-phenylethylidene)hydrazino]-4,5-dihydro-1,3-thiazol-5-yl}acetic acid
CID 135531513
4-Amino-2-benzylsulfanyl-4-oxobutanoic acid
CID 19981888
(2R)-4-amino-2-benzylsulfanyl-4-oxobutanoic acid
CID 53906448
(2S)-4-amino-2-benzylsulfanyl-4-oxobutanoic acid
CID 53906449
2-[4-Oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetic acid
CID 135452093
1-tert-butyl-4-[(E)-prop-1-enyl]benzene;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid
CID 142410346
2-[(2E)-4-oxo-2-[5-(4-propan-2-ylphenyl)penta-3,4-dienylidene]-1,3-thiazolidin-5-yl]acetate
CID 142410379
2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid;1-propan-2-yl-4-[(E)-prop-1-enyl]benzene
CID 142410383

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-4-oxo-2-(3-phenylbut-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-4-oxo-2-(3-phenylbut-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid (CID 6479428) is 2-[(2E)-4-oxo-2-(3-phenylbut-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-4-oxo-2-(3-phenylbut-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-4-oxo-2-(3-phenylbut-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid is CC(=C/C=C1\NC(=O)C(CC(=O)O)S1)c1ccccc1.
What is the InChIKey of 2-[(2E)-4-oxo-2-(3-phenylbut-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is DPDSUIAXLIHYOO-NVCCEWIFSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-10(11-5-3-2-4-6-11)7-8-13-16-15(19)12(20-13)9-14(17)18/h2-8,12H,9H2,1H3,(H,16,19)(H,17,18)/b10-7?,13-8+.
What are the key properties of 2-[(2E)-4-oxo-2-(3-phenylbut-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-4-oxo-2-(3-phenylbut-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 289.36 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-4-oxo-2-(3-phenylbut-2-enylidene)-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 6479428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).