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

C13H13N3O3S — CID 135452093

IUPAC2-[4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(=NN=C1NC(=O)C(CC(=O)O)S1)c1ccccc1
InChIInChI=1S/C13H13N3O3S/c1-8(9-5-3-2-4-6-9)15-16-13-14-12(19)10(20-13)7-11(17)18/h2-6,10H,7H2,1H3,(H,17,18)(H,14,16,19)
InChIKeyFVRSVHJIIHGNHR-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.47
Rot. Bonds4

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

2-[4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135452093) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-[4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135452093
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name2-[4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(=NN=C1NC(=O)C(CC(=O)O)S1)c1ccccc1
InChIInChI=1S/C13H13N3O3S/c1-8(9-5-3-2-4-6-9)15-16-13-14-12(19)10(20-13)7-11(17)18/h2-6,10H,7H2,1H3,(H,17,18)(H,14,16,19)
InChIKeyFVRSVHJIIHGNHR-UHFFFAOYSA-N
XLogP1.47
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetic acid (CID 135452093) is 2-[4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetic acid is CC(=NN=C1NC(=O)C(CC(=O)O)S1)c1ccccc1.
What is the InChIKey of 2-[4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is FVRSVHJIIHGNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-8(9-5-3-2-4-6-9)15-16-13-14-12(19)10(20-13)7-11(17)18/h2-6,10H,7H2,1H3,(H,17,18)(H,14,16,19).
What are the key properties of 2-[4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetic acid?
2-[4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 291.33 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135452093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).