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

C12H9BrN4O6S — CID 168621156

IUPAC2-[2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2cc(Br)c(O)c([N+](=O)[O-])c2)NC1=O
InChIInChI=1S/C12H9BrN4O6S/c13-6-1-5(2-7(10(6)20)17(22)23)4-14-16-12-15-11(21)8(24-12)3-9(18)19/h1-2,4,8,20H,3H2,(H,18,19)(H,15,16,21)
InChIKeyDHRRAGCMDWMXMS-UHFFFAOYSA-N
MW417.20 g/mol
LogP1.46
Rot. Bonds5

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

2-[2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168621156) has the molecular formula C12H9BrN4O6S and a molecular weight of 417.20 g/mol. Its IUPAC name is 2-[2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168621156
Molecular FormulaC12H9BrN4O6S
Molecular Weight417.20 g/mol
Exact Mass415.94
IUPAC Name2-[2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2cc(Br)c(O)c([N+](=O)[O-])c2)NC1=O
InChIInChI=1S/C12H9BrN4O6S/c13-6-1-5(2-7(10(6)20)17(22)23)4-14-16-12-15-11(21)8(24-12)3-9(18)19/h1-2,4,8,20H,3H2,(H,18,19)(H,15,16,21)
InChIKeyDHRRAGCMDWMXMS-UHFFFAOYSA-N
XLogP1.46
TPSA154.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.20
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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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Related Compounds

2-[2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620597
2-[(2E)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135698438
2-[2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 172983981
2-[2-[(3-bromo-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619727
2-[(2E)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135853897
2-[(5R)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136802157
2-[(2Z,5R)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135891066
2-[2-[(3,5-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619747
2-[2-[(4-morpholin-4-yl-3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620871
2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135479106
2-[2-[(3-bromo-4-methylsulfonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621534
2-[(2E,5R)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135794986

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168621156) is 2-[2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1SC(=NN=Cc2cc(Br)c(O)c([N+](=O)[O-])c2)NC1=O.
What is the InChIKey of 2-[2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is DHRRAGCMDWMXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O6S/c13-6-1-5(2-7(10(6)20)17(22)23)4-14-16-12-15-11(21)8(24-12)3-9(18)19/h1-2,4,8,20H,3H2,(H,18,19)(H,15,16,21).
What are the key properties of 2-[2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 417.20 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168621156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).