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

C12H10N4O5S — CID 135457685

IUPAC2-[(2Z)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1S/C(=N\N=C\c2ccc([N+](=O)[O-])cc2)NC1=O
InChIInChI=1S/C12H10N4O5S/c17-10(18)5-9-11(19)14-12(22-9)15-13-6-7-1-3-8(4-2-7)16(20)21/h1-4,6,9H,5H2,(H,17,18)(H,14,15,19)/b13-6+
InChIKeyWXFJOEFIIUKNOS-AWNIVKPZSA-N
MW322.30 g/mol
LogP0.99
Rot. Bonds5

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

2-[(2Z)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135457685) has the molecular formula C12H10N4O5S and a molecular weight of 322.30 g/mol. Its IUPAC name is 2-[(2Z)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135457685
Molecular FormulaC12H10N4O5S
Molecular Weight322.30 g/mol
Exact Mass322.04
IUPAC Name2-[(2Z)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1S/C(=N\N=C\c2ccc([N+](=O)[O-])cc2)NC1=O
InChIInChI=1S/C12H10N4O5S/c17-10(18)5-9-11(19)14-12(22-9)15-13-6-7-1-3-8(4-2-7)16(20)21/h1-4,6,9H,5H2,(H,17,18)(H,14,15,19)/b13-6+
InChIKeyWXFJOEFIIUKNOS-AWNIVKPZSA-N
XLogP0.99
TPSA134.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(2Z)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2Z)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135457685) is 2-[(2Z)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2Z)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2Z)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1S/C(=N\N=C\c2ccc([N+](=O)[O-])cc2)NC1=O.
What is the InChIKey of 2-[(2Z)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is WXFJOEFIIUKNOS-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H10N4O5S/c17-10(18)5-9-11(19)14-12(22-9)15-13-6-7-1-3-8(4-2-7)16(20)21/h1-4,6,9H,5H2,(H,17,18)(H,14,15,19)/b13-6+.
What are the key properties of 2-[(2Z)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2Z)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 322.30 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135457685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).