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

C13H9FN2O4S — CID 135461890

IUPACmethyl (2E)-2-[2-(4-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N/C(=O)c2ccc(F)cc2)NC1=O
InChIInChI=1S/C13H9FN2O4S/c1-20-10(17)6-9-12(19)16-13(21-9)15-11(18)7-2-4-8(14)5-3-7/h2-6H,1H3,(H,15,16,18,19)/b9-6+
InChIKeyGWCQUUWLRGKEQF-RMKNXTFCSA-N
MW308.29 g/mol
LogP1.24
Rot. Bonds2

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

methyl (2E)-2-[2-(4-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 135461890) has the molecular formula C13H9FN2O4S and a molecular weight of 308.29 g/mol. Its IUPAC name is methyl (2E)-2-[2-(4-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-(4-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID135461890
Molecular FormulaC13H9FN2O4S
Molecular Weight308.29 g/mol
Exact Mass308.03
IUPAC Namemethyl (2E)-2-[2-(4-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N/C(=O)c2ccc(F)cc2)NC1=O
InChIInChI=1S/C13H9FN2O4S/c1-20-10(17)6-9-12(19)16-13(21-9)15-11(18)7-2-4-8(14)5-3-7/h2-6H,1H3,(H,15,16,18,19)/b9-6+
InChIKeyGWCQUUWLRGKEQF-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'}

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Related Compounds

ethyl (Z)-2-((2,6-difluorobenzoyl)imino)-3,4-dimethyl-2,3-dihydrothiazole-5-carboxylate
CID 4136965
Ethyl 2-(4-fluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 3250428
methyl (2Z)-[2-{[(4-methylphenyl)carbonyl]amino}-4-oxo-1,3-thiazol-5(4H)-ylidene]ethanoate
CID 135408458
N-(4-oxo-1,3-thiazolidin-2-ylidene)benzamide
CID 135444990
methyl (2Z)-{2-[(biphenyl-4-ylcarbonyl)amino]-4-oxo-1,3-thiazol-5(4H)-ylidene}ethanoate
CID 135489775
(E)-methyl 2-(2-benzamido-4-oxothiazol-5(4H)-ylidene)acetate
CID 135455922
methyl (2E)-{4-oxo-2-[2-(phenylcarbonyl)hydrazinyl]-1,3-thiazol-5(4H)-ylidene}ethanoate
CID 135432758
(E)-methyl 2-(2-(4-chlorobenzamido)-4-oxothiazol-5(4H)-ylidene)acetate
CID 135401627
methyl [2-[(3-chlorobenzoyl)amino]-4-oxo-1,3-thiazol-5(4H)-ylidene]acetate
CID 135422654
methyl (2Z)-2-[(2E)-2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135470004
methyl (2E)-[2-{2-[(2-methylphenyl)carbonyl]hydrazinyl}-4-oxo-1,3-thiazol-5(4H)-ylidene]ethanoate
CID 135432781
methyl (2Z)-2-[2-[(4-fluorobenzoyl)amino]-4-oxo-1,3-thiazol-5-ylidene]acetate
CID 135461891

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-(4-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[2-(4-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 135461890) is methyl (2E)-2-[2-(4-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[2-(4-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[2-(4-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N/C(=O)c2ccc(F)cc2)NC1=O.
What is the InChIKey of methyl (2E)-2-[2-(4-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is GWCQUUWLRGKEQF-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H9FN2O4S/c1-20-10(17)6-9-12(19)16-13(21-9)15-11(18)7-2-4-8(14)5-3-7/h2-6H,1H3,(H,15,16,18,19)/b9-6+.
What are the key properties of methyl (2E)-2-[2-(4-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[2-(4-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-(4-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 135461890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).