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

C18H15N3O4S — CID 135535669

IUPAC[4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C=NN=C3NC(=O)CS3)cc2)cc1
InChIInChI=1S/C18H15N3O4S/c1-24-14-8-4-13(5-9-14)17(23)25-15-6-2-12(3-7-15)10-19-21-18-20-16(22)11-26-18/h2-10H,11H2,1H3,(H,20,21,22)
InChIKeyXSUNLQRXSSKUGH-UHFFFAOYSA-N
MW369.40 g/mol
LogP2.47
Rot. Bonds5

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

[4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 135535669) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is [4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
PubChem CID135535669
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Name[4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C=NN=C3NC(=O)CS3)cc2)cc1
InChIInChI=1S/C18H15N3O4S/c1-24-14-8-4-13(5-9-14)17(23)25-15-6-2-12(3-7-15)10-19-21-18-20-16(22)11-26-18/h2-10H,11H2,1H3,(H,20,21,22)
InChIKeyXSUNLQRXSSKUGH-UHFFFAOYSA-N
XLogP2.47
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.47
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': '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] 4-methoxybenzoate?
The IUPAC name of [4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 135535669) is [4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(C=NN=C3NC(=O)CS3)cc2)cc1.
What is the InChIKey of [4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The InChIKey is XSUNLQRXSSKUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S/c1-24-14-8-4-13(5-9-14)17(23)25-15-6-2-12(3-7-15)10-19-21-18-20-16(22)11-26-18/h2-10H,11H2,1H3,(H,20,21,22).
What are the key properties of [4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
[4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 369.40 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 135535669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).