(2Z)-2-[(2E)-2-(benzoylhydrazinylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid

C13H11N3O4S — CID 6882298

IUPAC(2Z)-2-[(2E)-2-(benzoylhydrazinylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid
SMILESCN1C(=O)/C(=C/C(=O)O)S/C1=N/NC(=O)c1ccccc1
InChIInChI=1S/C13H11N3O4S/c1-16-12(20)9(7-10(17)18)21-13(16)15-14-11(19)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,19)(H,17,18)/b9-7-,15-13+
InChIKeyXAUNXROZKOIFAB-JCCJWXFJSA-N
MW305.31 g/mol
LogP0.86
Rot. Bonds3

About (2Z)-2-[(2E)-2-(benzoylhydrazinylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid

(2Z)-2-[(2E)-2-(benzoylhydrazinylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid (PubChem CID 6882298) has the molecular formula C13H11N3O4S and a molecular weight of 305.31 g/mol. Its IUPAC name is (2Z)-2-[(2E)-2-(benzoylhydrazinylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid.

Molecular Properties

Compound Name(2Z)-2-[(2E)-2-(benzoylhydrazinylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid
PubChem CID6882298
Molecular FormulaC13H11N3O4S
Molecular Weight305.31 g/mol
Exact Mass305.05
IUPAC Name(2Z)-2-[(2E)-2-(benzoylhydrazinylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid
SMILESCN1C(=O)/C(=C/C(=O)O)S/C1=N/NC(=O)c1ccccc1
InChIInChI=1S/C13H11N3O4S/c1-16-12(20)9(7-10(17)18)21-13(16)15-14-11(19)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,19)(H,17,18)/b9-7-,15-13+
InChIKeyXAUNXROZKOIFAB-JCCJWXFJSA-N
XLogP0.86
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Benzoic acid [4-oxo-thiazolidin-(2E)-ylidene]-hydrazide
CID 135759036
Methyl [3-allyl-2-(benzoylhydrazono)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 6882452
methyl (2E)-{4-oxo-2-[2-(phenylcarbonyl)hydrazinyl]-1,3-thiazol-5(4H)-ylidene}ethanoate
CID 135432758
methyl (2Z)-2-[(2E)-2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135470004
methyl (2E)-[2-{2-[(2-methylphenyl)carbonyl]hydrazinyl}-4-oxo-1,3-thiazol-5(4H)-ylidene]ethanoate
CID 135432781
(Z)-N'-(3-allyl-4-oxothiazolidin-2-ylidene)benzohydrazide
CID 7024741
methyl (2E)-2-[2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 136661580
CID 136690348
CID 136690348
N-[(E)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzamide
CID 6303866
methyl (2Z)-2-[(2E)-2-(benzoylhydrazinylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetate
CID 5600085
methyl (2Z)-2-[(2Z)-3-benzamido-2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 46838166
methyl (2Z)-2-[(2Z)-2-(benzoylhydrazinylidene)-4-oxo-3-(propan-2-ylideneamino)-1,3-thiazolidin-5-ylidene]acetate
CID 46838302

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2E)-2-(benzoylhydrazinylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid?
The IUPAC name of (2Z)-2-[(2E)-2-(benzoylhydrazinylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid (CID 6882298) is (2Z)-2-[(2E)-2-(benzoylhydrazinylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid.
What is the SMILES notation for (2Z)-2-[(2E)-2-(benzoylhydrazinylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid?
The canonical SMILES for (2Z)-2-[(2E)-2-(benzoylhydrazinylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid is CN1C(=O)/C(=C/C(=O)O)S/C1=N/NC(=O)c1ccccc1.
What is the InChIKey of (2Z)-2-[(2E)-2-(benzoylhydrazinylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid?
The InChIKey is XAUNXROZKOIFAB-JCCJWXFJSA-N. The full InChI is InChI=1S/C13H11N3O4S/c1-16-12(20)9(7-10(17)18)21-13(16)15-14-11(19)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,19)(H,17,18)/b9-7-,15-13+.
What are the key properties of (2Z)-2-[(2E)-2-(benzoylhydrazinylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid?
(2Z)-2-[(2E)-2-(benzoylhydrazinylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid has a molecular weight of 305.31 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2E)-2-(benzoylhydrazinylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid is sourced from PubChem (CID 6882298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).