2-[(2Z)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C14H16N4O3S — CID 135630366

IUPAC2-[(2Z)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCN(C)c1ccc(/C=N/N=C2/NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C14H16N4O3S/c1-18(2)10-5-3-9(4-6-10)8-15-17-14-16-13(21)11(22-14)7-12(19)20/h3-6,8,11H,7H2,1-2H3,(H,19,20)(H,16,17,21)/b15-8+
InChIKeyVSTLAGXYQPZCBE-OVCLIPMQSA-N
MW320.37 g/mol
LogP1.15
Rot. Bonds5

About 2-[(2Z)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2Z)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135630366) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-[(2Z)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135630366
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name2-[(2Z)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCN(C)c1ccc(/C=N/N=C2/NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C14H16N4O3S/c1-18(2)10-5-3-9(4-6-10)8-15-17-14-16-13(21)11(22-14)7-12(19)20/h3-6,8,11H,7H2,1-2H3,(H,19,20)(H,16,17,21)/b15-8+
InChIKeyVSTLAGXYQPZCBE-OVCLIPMQSA-N
XLogP1.15
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

4-(Dimethylamino)benzaldehyde (4-oxo-4,5-dihydro-1,3-thiazol-2-yl)hydrazone
CID 135486018
2-(2-{(2E)-3-[4-(diethylamino)phenyl]-1,2-diazaprop-2-enylidene}-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetic acid
CID 6078295
{2-[(4-Methylphenyl)amino]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}acetic acid
CID 135412530
{3-Ethyl-2-[(4-nitro-benzylidene)-hydrazono]-4-oxo-thiazolidin-5-yl}-acetic acid
CID 9604776
(2-{[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methylene]hydrazono}-4-oxo-1,3-thiazolidin-5-yl)acetic acid
CID 135455116
{2-[(4-Nitro-benzylidene)-hydrazono]-4-oxo-thiazolidin-5-yl}-acetic acid
CID 135457685
Butanoic acid, 4-((4-methylphenyl)amino)-4-oxo-, compd. with 4,5-dihydro-2-thiazolamine (1:1)
CID 3075013
5-Thiazolidineacetic acid, 2-(((4-(acetylamino)phenyl)methylene)hydrazino)-4-oxo-
CID 9576652
2-[(2Z)-3-methyl-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 44401639
2-[(Phenylmethylene)hydrazono]-4-oxo-3-phenyl-5-thiazolidineacetic acid
CID 44446887
2-[[(3-Methylphenyl)methylene]hydrazono]-4-oxo-3-phenyl-5-thiazolidineacetic acid
CID 44446892
2-[[(2-Fluorophenyl)methylene]hydrazono]-4-oxo-3-phenyl-5-thiazolidineacetic acid
CID 44446893

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2Z)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135630366) is 2-[(2Z)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2Z)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2Z)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CN(C)c1ccc(/C=N/N=C2/NC(=O)C(CC(=O)O)S2)cc1.
What is the InChIKey of 2-[(2Z)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is VSTLAGXYQPZCBE-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-18(2)10-5-3-9(4-6-10)8-15-17-14-16-13(21)11(22-14)7-12(19)20/h3-6,8,11H,7H2,1-2H3,(H,19,20)(H,16,17,21)/b15-8+.
What are the key properties of 2-[(2Z)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2Z)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 320.37 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135630366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).