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

C16H12BrN3O4S2 — CID 135576357

IUPAC[3-[(E)-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-bromobenzenesulfonate
SMILESO=C1CS/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(Br)cc3)c2)N1
InChIInChI=1S/C16H12BrN3O4S2/c17-12-4-6-14(7-5-12)26(22,23)24-13-3-1-2-11(8-13)9-18-20-16-19-15(21)10-25-16/h1-9H,10H2,(H,19,20,21)/b18-9+
InChIKeyGPXLHEQIPLPIPM-GIJQJNRQSA-N
MW454.33 g/mol
LogP2.77
Rot. Bonds5

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

[3-[(E)-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-bromobenzenesulfonate (PubChem CID 135576357) has the molecular formula C16H12BrN3O4S2 and a molecular weight of 454.33 g/mol. Its IUPAC name is [3-[(E)-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-bromobenzenesulfonate.

Molecular Properties

Compound Name[3-[(E)-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-bromobenzenesulfonate
PubChem CID135576357
Molecular FormulaC16H12BrN3O4S2
Molecular Weight454.33 g/mol
Exact Mass452.95
IUPAC Name[3-[(E)-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-bromobenzenesulfonate
SMILESO=C1CS/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(Br)cc3)c2)N1
InChIInChI=1S/C16H12BrN3O4S2/c17-12-4-6-14(7-5-12)26(22,23)24-13-3-1-2-11(8-13)9-18-20-16-19-15(21)10-25-16/h1-9H,10H2,(H,19,20,21)/b18-9+
InChIKeyGPXLHEQIPLPIPM-GIJQJNRQSA-N
XLogP2.77
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.33
LogP ≤ 52.77
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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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-bromobenzenesulfonate?
The IUPAC name of [3-[(E)-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-bromobenzenesulfonate (CID 135576357) is [3-[(E)-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-bromobenzenesulfonate.
What is the SMILES notation for [3-[(E)-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-bromobenzenesulfonate?
The canonical SMILES for [3-[(E)-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-bromobenzenesulfonate is O=C1CS/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(Br)cc3)c2)N1.
What is the InChIKey of [3-[(E)-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-bromobenzenesulfonate?
The InChIKey is GPXLHEQIPLPIPM-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H12BrN3O4S2/c17-12-4-6-14(7-5-12)26(22,23)24-13-3-1-2-11(8-13)9-18-20-16-19-15(21)10-25-16/h1-9H,10H2,(H,19,20,21)/b18-9+.
What are the key properties of [3-[(E)-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-bromobenzenesulfonate?
[3-[(E)-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-bromobenzenesulfonate has a molecular weight of 454.33 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-bromobenzenesulfonate is sourced from PubChem (CID 135576357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).