[3-[[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate

C16H11Br2N3O4S2 — CID 135777967

IUPAC[3-[[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate
SMILESO=C1CS/C(=N/N=Cc2cccc(OS(=O)(=O)c3cc(Br)ccc3Br)c2)N1
InChIInChI=1S/C16H11Br2N3O4S2/c17-11-4-5-13(18)14(7-11)27(23,24)25-12-3-1-2-10(6-12)8-19-21-16-20-15(22)9-26-16/h1-8H,9H2,(H,20,21,22)
InChIKeyLAPSWYAKWNTHCE-UHFFFAOYSA-N
MW533.22 g/mol
LogP3.53
Rot. Bonds5

About [3-[[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate

[3-[[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate (PubChem CID 135777967) has the molecular formula C16H11Br2N3O4S2 and a molecular weight of 533.22 g/mol. Its IUPAC name is [3-[[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate.

Molecular Properties

Compound Name[3-[[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate
PubChem CID135777967
Molecular FormulaC16H11Br2N3O4S2
Molecular Weight533.22 g/mol
Exact Mass530.86
IUPAC Name[3-[[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate
SMILESO=C1CS/C(=N/N=Cc2cccc(OS(=O)(=O)c3cc(Br)ccc3Br)c2)N1
InChIInChI=1S/C16H11Br2N3O4S2/c17-11-4-5-13(18)14(7-11)27(23,24)25-12-3-1-2-10(6-12)8-19-21-16-20-15(22)9-26-16/h1-8H,9H2,(H,20,21,22)
InChIKeyLAPSWYAKWNTHCE-UHFFFAOYSA-N
XLogP3.53
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.22
LogP ≤ 53.53
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[(E)-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-bromobenzenesulfonate
CID 135576357
[3-[(Z)-[(Z)-[(5R)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate
CID 136911778
2-[(E)-(3-bromophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 172929831
2-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168575217
2-[[3-(methoxymethoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574514
2-[[3-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574089
(2E)-2-[(E)-(4-bromophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135444060
2-[[3-(2-methoxyethoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576478
2-[(3-pentoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168573973
2-[(3,5-dibromophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576393
2-[(8-bromonaphthalen-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168575180
2-[[3-(1,3-dioxolan-2-ylmethoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574260

Frequently Asked Questions

What is the IUPAC name of [3-[[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate?
The IUPAC name of [3-[[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate (CID 135777967) is [3-[[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate.
What is the SMILES notation for [3-[[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate?
The canonical SMILES for [3-[[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate is O=C1CS/C(=N/N=Cc2cccc(OS(=O)(=O)c3cc(Br)ccc3Br)c2)N1.
What is the InChIKey of [3-[[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate?
The InChIKey is LAPSWYAKWNTHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2N3O4S2/c17-11-4-5-13(18)14(7-11)27(23,24)25-12-3-1-2-10(6-12)8-19-21-16-20-15(22)9-26-16/h1-8H,9H2,(H,20,21,22).
What are the key properties of [3-[[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate?
[3-[[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate has a molecular weight of 533.22 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate is sourced from PubChem (CID 135777967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).