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

C16H13N3O4S2 — CID 135401439

IUPAC[2-[(E)-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESO=C1CS/C(=N/N=C/c2ccccc2OS(=O)(=O)c2ccccc2)N1
InChIInChI=1S/C16H13N3O4S2/c20-15-11-24-16(18-15)19-17-10-12-6-4-5-9-14(12)23-25(21,22)13-7-2-1-3-8-13/h1-10H,11H2,(H,18,19,20)/b17-10+
InChIKeyGVTVKGZECYOPEB-LICLKQGHSA-N
MW375.43 g/mol
LogP2.01
Rot. Bonds5

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

[2-[(E)-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate (PubChem CID 135401439) has the molecular formula C16H13N3O4S2 and a molecular weight of 375.43 g/mol. Its IUPAC name is [2-[(E)-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-[(E)-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate
PubChem CID135401439
Molecular FormulaC16H13N3O4S2
Molecular Weight375.43 g/mol
Exact Mass375.03
IUPAC Name[2-[(E)-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESO=C1CS/C(=N/N=C/c2ccccc2OS(=O)(=O)c2ccccc2)N1
InChIInChI=1S/C16H13N3O4S2/c20-15-11-24-16(18-15)19-17-10-12-6-4-5-9-14(12)23-25(21,22)13-7-2-1-3-8-13/h1-10H,11H2,(H,18,19,20)/b17-10+
InChIKeyGVTVKGZECYOPEB-LICLKQGHSA-N
XLogP2.01
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.01
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 [2-[(E)-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The IUPAC name of [2-[(E)-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate (CID 135401439) is [2-[(E)-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-[(E)-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The canonical SMILES for [2-[(E)-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate is O=C1CS/C(=N/N=C/c2ccccc2OS(=O)(=O)c2ccccc2)N1.
What is the InChIKey of [2-[(E)-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The InChIKey is GVTVKGZECYOPEB-LICLKQGHSA-N. The full InChI is InChI=1S/C16H13N3O4S2/c20-15-11-24-16(18-15)19-17-10-12-6-4-5-9-14(12)23-25(21,22)13-7-2-1-3-8-13/h1-10H,11H2,(H,18,19,20)/b17-10+.
What are the key properties of [2-[(E)-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate?
[2-[(E)-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 375.43 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 135401439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).