methyl (2Z)-2-[2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C13H11N3O4S — CID 136849014

IUPACmethyl (2Z)-2-[2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\SC(=NNC(=O)c2ccccc2)NC1=O
InChIInChI=1S/C13H11N3O4S/c1-20-10(17)7-9-12(19)14-13(21-9)16-15-11(18)8-5-3-2-4-6-8/h2-7H,1H3,(H,15,18)(H,14,16,19)/b9-7-
InChIKeyLUVSSBPIBSWFHX-CLFYSBASSA-N
MW305.32 g/mol
LogP0.61
Rot. Bonds3

About methyl (2Z)-2-[2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2Z)-2-[2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 136849014) has the molecular formula C13H11N3O4S and a molecular weight of 305.32 g/mol. Its IUPAC name is methyl (2Z)-2-[2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID136849014
Molecular FormulaC13H11N3O4S
Molecular Weight305.32 g/mol
Exact Mass305.05
IUPAC Namemethyl (2Z)-2-[2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\SC(=NNC(=O)c2ccccc2)NC1=O
InChIInChI=1S/C13H11N3O4S/c1-20-10(17)7-9-12(19)14-13(21-9)16-15-11(18)8-5-3-2-4-6-8/h2-7H,1H3,(H,15,18)(H,14,16,19)/b9-7-
InChIKeyLUVSSBPIBSWFHX-CLFYSBASSA-N
XLogP0.61
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 136849014) is methyl (2Z)-2-[2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1\SC(=NNC(=O)c2ccccc2)NC1=O.
What is the InChIKey of methyl (2Z)-2-[2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is LUVSSBPIBSWFHX-CLFYSBASSA-N. The full InChI is InChI=1S/C13H11N3O4S/c1-20-10(17)7-9-12(19)14-13(21-9)16-15-11(18)8-5-3-2-4-6-8/h2-7H,1H3,(H,15,18)(H,14,16,19)/b9-7-.
What are the key properties of methyl (2Z)-2-[2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2Z)-2-[2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 305.32 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 136849014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).