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

C13H12BrN3O5S2 — CID 168621534

IUPAC2-[2-[(3-bromo-4-methylsulfonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(C=NN=C2NC(=O)C(CC(=O)O)S2)cc1Br
InChIInChI=1S/C13H12BrN3O5S2/c1-24(21,22)10-3-2-7(4-8(10)14)6-15-17-13-16-12(20)9(23-13)5-11(18)19/h2-4,6,9H,5H2,1H3,(H,18,19)(H,16,17,20)
InChIKeyVILGIWGBTVASLK-UHFFFAOYSA-N
MW434.29 g/mol
LogP1.25
Rot. Bonds5

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

2-[2-[(3-bromo-4-methylsulfonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168621534) has the molecular formula C13H12BrN3O5S2 and a molecular weight of 434.29 g/mol. Its IUPAC name is 2-[2-[(3-bromo-4-methylsulfonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-bromo-4-methylsulfonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168621534
Molecular FormulaC13H12BrN3O5S2
Molecular Weight434.29 g/mol
Exact Mass432.94
IUPAC Name2-[2-[(3-bromo-4-methylsulfonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(C=NN=C2NC(=O)C(CC(=O)O)S2)cc1Br
InChIInChI=1S/C13H12BrN3O5S2/c1-24(21,22)10-3-2-7(4-8(10)14)6-15-17-13-16-12(20)9(23-13)5-11(18)19/h2-4,6,9H,5H2,1H3,(H,18,19)(H,16,17,20)
InChIKeyVILGIWGBTVASLK-UHFFFAOYSA-N
XLogP1.25
TPSA125.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[(3-bromo-4-methylsulfonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid with MolForge

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Related Compounds

2-[2-[(3-bromo-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619727
2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135479106
2-[(2E,5R)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135794986
2-[(2E)-2-[(E)-(3,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135419990
2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135766270
2-[2-[(4-borono-3-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620092
2-[(2E,5R)-2-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135622448
2-[(5S)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136829640
2-[2-[(3-bromo-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135533509
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-[2-[(6-hydroxynaphthalen-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619904

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromo-4-methylsulfonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(3-bromo-4-methylsulfonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168621534) is 2-[2-[(3-bromo-4-methylsulfonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3-bromo-4-methylsulfonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(3-bromo-4-methylsulfonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CS(=O)(=O)c1ccc(C=NN=C2NC(=O)C(CC(=O)O)S2)cc1Br.
What is the InChIKey of 2-[2-[(3-bromo-4-methylsulfonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is VILGIWGBTVASLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O5S2/c1-24(21,22)10-3-2-7(4-8(10)14)6-15-17-13-16-12(20)9(23-13)5-11(18)19/h2-4,6,9H,5H2,1H3,(H,18,19)(H,16,17,20).
What are the key properties of 2-[2-[(3-bromo-4-methylsulfonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[(3-bromo-4-methylsulfonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 434.29 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromo-4-methylsulfonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168621534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).