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

C13H9FN2O4S — CID 135401626

IUPACmethyl (2E)-2-[2-(2-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N/C(=O)c2ccccc2F)NC1=O
InChIInChI=1S/C13H9FN2O4S/c1-20-10(17)6-9-12(19)16-13(21-9)15-11(18)7-4-2-3-5-8(7)14/h2-6H,1H3,(H,15,16,18,19)/b9-6+
InChIKeyFVKLSTUHDGYXFI-RMKNXTFCSA-N
MW308.29 g/mol
LogP1.24
Rot. Bonds2

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

methyl (2E)-2-[2-(2-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 135401626) has the molecular formula C13H9FN2O4S and a molecular weight of 308.29 g/mol. Its IUPAC name is methyl (2E)-2-[2-(2-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-(2-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID135401626
Molecular FormulaC13H9FN2O4S
Molecular Weight308.29 g/mol
Exact Mass308.03
IUPAC Namemethyl (2E)-2-[2-(2-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N/C(=O)c2ccccc2F)NC1=O
InChIInChI=1S/C13H9FN2O4S/c1-20-10(17)6-9-12(19)16-13(21-9)15-11(18)7-4-2-3-5-8(7)14/h2-6H,1H3,(H,15,16,18,19)/b9-6+
InChIKeyFVKLSTUHDGYXFI-RMKNXTFCSA-N
XLogP1.24
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2E)-2-[2-(2-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-(2-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[2-(2-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 135401626) is methyl (2E)-2-[2-(2-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[2-(2-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[2-(2-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N/C(=O)c2ccccc2F)NC1=O.
What is the InChIKey of methyl (2E)-2-[2-(2-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is FVKLSTUHDGYXFI-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H9FN2O4S/c1-20-10(17)6-9-12(19)16-13(21-9)15-11(18)7-4-2-3-5-8(7)14/h2-6H,1H3,(H,15,16,18,19)/b9-6+.
What are the key properties of methyl (2E)-2-[2-(2-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[2-(2-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 308.29 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-(2-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 135401626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).