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

C17H13N3O3S — CID 135418786

IUPAC[4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C1CSC(=NN=Cc2ccc(OC(=O)c3ccccc3)cc2)N1
InChIInChI=1S/C17H13N3O3S/c21-15-11-24-17(19-15)20-18-10-12-6-8-14(9-7-12)23-16(22)13-4-2-1-3-5-13/h1-10H,11H2,(H,19,20,21)
InChIKeyGBYCUGAUHRQUOS-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.46
Rot. Bonds4

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

[4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 135418786) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is [4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzoate
PubChem CID135418786
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Name[4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C1CSC(=NN=Cc2ccc(OC(=O)c3ccccc3)cc2)N1
InChIInChI=1S/C17H13N3O3S/c21-15-11-24-17(19-15)20-18-10-12-6-8-14(9-7-12)23-16(22)13-4-2-1-3-5-13/h1-10H,11H2,(H,19,20,21)
InChIKeyGBYCUGAUHRQUOS-UHFFFAOYSA-N
XLogP2.46
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzoate (CID 135418786) is [4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzoate is O=C1CSC(=NN=Cc2ccc(OC(=O)c3ccccc3)cc2)N1.
What is the InChIKey of [4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is GBYCUGAUHRQUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S/c21-15-11-24-17(19-15)20-18-10-12-6-8-14(9-7-12)23-16(22)13-4-2-1-3-5-13/h1-10H,11H2,(H,19,20,21).
What are the key properties of [4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzoate?
[4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 339.38 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 135418786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).