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

C12H11N3O5S — CID 135643571

IUPAC2-[(2E)-2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1S/C(=N/N=C/c2ccc(O)cc2O)NC1=O
InChIInChI=1S/C12H11N3O5S/c16-7-2-1-6(8(17)3-7)5-13-15-12-14-11(20)9(21-12)4-10(18)19/h1-3,5,9,16-17H,4H2,(H,18,19)(H,14,15,20)/b13-5+
InChIKeyPSRUAURPDQKEBF-WLRTZDKTSA-N
MW309.30 g/mol
LogP0.49
Rot. Bonds4

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

2-[(2E)-2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135643571) has the molecular formula C12H11N3O5S and a molecular weight of 309.30 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135643571
Molecular FormulaC12H11N3O5S
Molecular Weight309.30 g/mol
Exact Mass309.04
IUPAC Name2-[(2E)-2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1S/C(=N/N=C/c2ccc(O)cc2O)NC1=O
InChIInChI=1S/C12H11N3O5S/c16-7-2-1-6(8(17)3-7)5-13-15-12-14-11(20)9(21-12)4-10(18)19/h1-3,5,9,16-17H,4H2,(H,18,19)(H,14,15,20)/b13-5+
InChIKeyPSRUAURPDQKEBF-WLRTZDKTSA-N
XLogP0.49
TPSA131.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-[(2E)-2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135643571) is 2-[(2E)-2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1S/C(=N/N=C/c2ccc(O)cc2O)NC1=O.
What is the InChIKey of 2-[(2E)-2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is PSRUAURPDQKEBF-WLRTZDKTSA-N. The full InChI is InChI=1S/C12H11N3O5S/c16-7-2-1-6(8(17)3-7)5-13-15-12-14-11(20)9(21-12)4-10(18)19/h1-3,5,9,16-17H,4H2,(H,18,19)(H,14,15,20)/b13-5+.
What are the key properties of 2-[(2E)-2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 309.30 g/mol, XLogP of 0.49, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135643571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).