methyl (2E)-2-[(2E)-2-[(4-fluorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C13H10FN3O4S — CID 135432803

IUPACmethyl (2E)-2-[(2E)-2-[(4-fluorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N/NC(=O)c2ccc(F)cc2)NC1=O
InChIInChI=1S/C13H10FN3O4S/c1-21-10(18)6-9-12(20)15-13(22-9)17-16-11(19)7-2-4-8(14)5-3-7/h2-6H,1H3,(H,16,19)(H,15,17,20)/b9-6+
InChIKeyJSLFJVGBHGCKDC-RMKNXTFCSA-N
MW323.31 g/mol
LogP0.75
Rot. Bonds3

About methyl (2E)-2-[(2E)-2-[(4-fluorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[(2E)-2-[(4-fluorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 135432803) has the molecular formula C13H10FN3O4S and a molecular weight of 323.31 g/mol. Its IUPAC name is methyl (2E)-2-[(2E)-2-[(4-fluorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2E)-2-[(4-fluorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID135432803
Molecular FormulaC13H10FN3O4S
Molecular Weight323.31 g/mol
Exact Mass323.04
IUPAC Namemethyl (2E)-2-[(2E)-2-[(4-fluorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N/NC(=O)c2ccc(F)cc2)NC1=O
InChIInChI=1S/C13H10FN3O4S/c1-21-10(18)6-9-12(20)15-13(22-9)17-16-11(19)7-2-4-8(14)5-3-7/h2-6H,1H3,(H,16,19)(H,15,17,20)/b9-6+
InChIKeyJSLFJVGBHGCKDC-RMKNXTFCSA-N
XLogP0.75
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 50.75
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 (2E)-2-[(2E)-2-[(4-fluorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2E)-2-[(4-fluorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 135432803) is methyl (2E)-2-[(2E)-2-[(4-fluorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2E)-2-[(4-fluorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2E)-2-[(4-fluorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N/NC(=O)c2ccc(F)cc2)NC1=O.
What is the InChIKey of methyl (2E)-2-[(2E)-2-[(4-fluorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is JSLFJVGBHGCKDC-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H10FN3O4S/c1-21-10(18)6-9-12(20)15-13(22-9)17-16-11(19)7-2-4-8(14)5-3-7/h2-6H,1H3,(H,16,19)(H,15,17,20)/b9-6+.
What are the key properties of methyl (2E)-2-[(2E)-2-[(4-fluorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2E)-2-[(4-fluorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 323.31 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2E)-2-[(4-fluorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 135432803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).