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

C12H10FN3O3S — CID 168574629

IUPACmethyl 3-fluoro-2-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1cccc(F)c1C=NN=C1NC(=O)CS1
InChIInChI=1S/C12H10FN3O3S/c1-19-11(18)7-3-2-4-9(13)8(7)5-14-16-12-15-10(17)6-20-12/h2-5H,6H2,1H3,(H,15,16,17)
InChIKeyWONUAOKWQVBVMD-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.17
Rot. Bonds3

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

methyl 3-fluoro-2-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]benzoate (PubChem CID 168574629) has the molecular formula C12H10FN3O3S and a molecular weight of 295.30 g/mol. Its IUPAC name is methyl 3-fluoro-2-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-2-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]benzoate
PubChem CID168574629
Molecular FormulaC12H10FN3O3S
Molecular Weight295.30 g/mol
Exact Mass295.04
IUPAC Namemethyl 3-fluoro-2-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1cccc(F)c1C=NN=C1NC(=O)CS1
InChIInChI=1S/C12H10FN3O3S/c1-19-11(18)7-3-2-4-9(13)8(7)5-14-16-12-15-10(17)6-20-12/h2-5H,6H2,1H3,(H,15,16,17)
InChIKeyWONUAOKWQVBVMD-UHFFFAOYSA-N
XLogP1.17
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.17
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-2-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 3-fluoro-2-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]benzoate (CID 168574629) is methyl 3-fluoro-2-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 3-fluoro-2-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 3-fluoro-2-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]benzoate is COC(=O)c1cccc(F)c1C=NN=C1NC(=O)CS1.
What is the InChIKey of methyl 3-fluoro-2-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]benzoate?
The InChIKey is WONUAOKWQVBVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O3S/c1-19-11(18)7-3-2-4-9(13)8(7)5-14-16-12-15-10(17)6-20-12/h2-5H,6H2,1H3,(H,15,16,17).
What are the key properties of methyl 3-fluoro-2-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]benzoate?
methyl 3-fluoro-2-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]benzoate has a molecular weight of 295.30 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-2-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 168574629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).