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

C11H10N4O3S — CID 135500857

IUPAC2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1S/C(=N/N=C/c2cccnc2)NC1=O
InChIInChI=1S/C11H10N4O3S/c16-9(17)4-8-10(18)14-11(19-8)15-13-6-7-2-1-3-12-5-7/h1-3,5-6,8H,4H2,(H,16,17)(H,14,15,18)/b13-6+
InChIKeyXGXYFECPACVPQO-AWNIVKPZSA-N
MW278.29 g/mol
LogP0.48
Rot. Bonds4

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

2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135500857) has the molecular formula C11H10N4O3S and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135500857
Molecular FormulaC11H10N4O3S
Molecular Weight278.29 g/mol
Exact Mass278.05
IUPAC Name2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1S/C(=N/N=C/c2cccnc2)NC1=O
InChIInChI=1S/C11H10N4O3S/c16-9(17)4-8-10(18)14-11(19-8)15-13-6-7-2-1-3-12-5-7/h1-3,5-6,8H,4H2,(H,16,17)(H,14,15,18)/b13-6+
InChIKeyXGXYFECPACVPQO-AWNIVKPZSA-N
XLogP0.48
TPSA104.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 50.48
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'}

Analyze 2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid with MolForge

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Related Compounds

2-[(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136831646
2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135527920
2-[(2Z,5S)-4-oxo-2-[(Z)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 136896522
N-(4-fluorophenyl)-2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135640981
2-[(5S)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136829640
2-[(2E,5R)-2-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135622448
2-[(2Z)-2-[[3-(carboxymethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135746163
2-[4-oxo-2-[(3-pyridin-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168620930
2-[(2E,5S)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135830969
N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 137291878
2-[2-[[3-(3-hydroxyphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620569
2-[(2E)-2-[(E)-(3,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135419990

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (CID 135500857) is 2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1S/C(=N/N=C/c2cccnc2)NC1=O.
What is the InChIKey of 2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is XGXYFECPACVPQO-AWNIVKPZSA-N. The full InChI is InChI=1S/C11H10N4O3S/c16-9(17)4-8-10(18)14-11(19-8)15-13-6-7-2-1-3-12-5-7/h1-3,5-6,8H,4H2,(H,16,17)(H,14,15,18)/b13-6+.
What are the key properties of 2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 278.29 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135500857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).