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

C14H13N3O3S — CID 137221025

IUPAC2-[4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=N/N=C/C=C/c2ccccc2)NC1=O
InChIInChI=1S/C14H13N3O3S/c18-12(19)9-11-13(20)16-14(21-11)17-15-8-4-7-10-5-2-1-3-6-10/h1-8,11H,9H2,(H,18,19)(H,16,17,20)/b7-4+,15-8+
InChIKeyMDTSDNQPTIRIRQ-DUEVJXGLSA-N
MW303.34 g/mol
LogP1.75
Rot. Bonds5

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

2-[4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 137221025) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-[4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
PubChem CID137221025
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name2-[4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=N/N=C/C=C/c2ccccc2)NC1=O
InChIInChI=1S/C14H13N3O3S/c18-12(19)9-11-13(20)16-14(21-11)17-15-8-4-7-10-5-2-1-3-6-10/h1-8,11H,9H2,(H,18,19)(H,16,17,20)/b7-4+,15-8+
InChIKeyMDTSDNQPTIRIRQ-DUEVJXGLSA-N
XLogP1.75
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_B(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-dihydro-1(2H)-naphthalenylidenehydrazono)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136076417
2-((E)-4-oxo-2-((E)-((E)-3-phenylallylidene)hydrazono)thiazolidin-5-yl)acetic acid
CID 135521421
N-carbamoyl-2-((E)-4-oxo-2-((E)-((E)-3-phenylallylidene)hydrazono)thiazolidin-5-yl)acetamide
CID 135798640
sodium 2-((E)-4-oxo-2-((E)-((E)-3-phenylallylidene)hydrazono)thiazolidin-5-yl)acetate
CID 86261528
(Z)-4-oxo-2-(2-(1-phenylethylidene)hydrazinyl)-5,6-dihydro-4H-1,3-thiazine-6-carboxylic acid
CID 135517156
(E)-5-allyl-2-((E)-benzylidenehydrazono)thiazolidin-4-one
CID 135599583
2-[(2Z)-2-[(E)-(2-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136179192
2-((E)-2-((E)-benzylidenehydrazono)-4-oxothiazolidin-5-yl)acetic acid
CID 135411785
2-[(2Z)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 136927775
4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid
CID 136948146
2-[(2Z)-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135473165
[(2E)-4-oxo-2-{(2E)-[3-(trifluoromethyl)benzylidene]hydrazinylidene}-1,3-thiazolidin-5-yl]acetic acid
CID 135500892

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (CID 137221025) is 2-[4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1SC(=N/N=C/C=C/c2ccccc2)NC1=O.
What is the InChIKey of 2-[4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is MDTSDNQPTIRIRQ-DUEVJXGLSA-N. The full InChI is InChI=1S/C14H13N3O3S/c18-12(19)9-11-13(20)16-14(21-11)17-15-8-4-7-10-5-2-1-3-6-10/h1-8,11H,9H2,(H,18,19)(H,16,17,20)/b7-4+,15-8+.
What are the key properties of 2-[4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
2-[4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 303.34 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 137221025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).