methyl (2E)-2-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate

C13H10N2O4S — CID 135455922

IUPACmethyl (2E)-2-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate
SMILESCOC(=O)/C=C1/S/C(=N/C(=O)c2ccccc2)NC1=O
InChIInChI=1S/C13H10N2O4S/c1-19-10(16)7-9-12(18)15-13(20-9)14-11(17)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,15,17,18)/b9-7+
InChIKeyPEZNIDBNBKQAPF-VQHVLOKHSA-N
MW290.30 g/mol
LogP1.10
Rot. Bonds2

About methyl (2E)-2-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate

methyl (2E)-2-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate (PubChem CID 135455922) has the molecular formula C13H10N2O4S and a molecular weight of 290.30 g/mol. Its IUPAC name is methyl (2E)-2-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate
PubChem CID135455922
Molecular FormulaC13H10N2O4S
Molecular Weight290.30 g/mol
Exact Mass290.04
IUPAC Namemethyl (2E)-2-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate
SMILESCOC(=O)/C=C1/S/C(=N/C(=O)c2ccccc2)NC1=O
InChIInChI=1S/C13H10N2O4S/c1-19-10(16)7-9-12(18)15-13(20-9)14-11(17)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,15,17,18)/b9-7+
InChIKeyPEZNIDBNBKQAPF-VQHVLOKHSA-N
XLogP1.10
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 51.10
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 2-(4-fluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 3250428
Ethyl 2-benzoylimino-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 4456140
methyl (2Z)-[2-{[(4-methylphenyl)carbonyl]amino}-4-oxo-1,3-thiazol-5(4H)-ylidene]ethanoate
CID 135408458
(E)-methyl 2-(2-(4-fluorobenzamido)-4-oxothiazol-5(4H)-ylidene)acetate
CID 135461890
N-(4-oxo-1,3-thiazolidin-2-ylidene)benzamide
CID 135444990
Methyl [3-allyl-2-(benzoylhydrazono)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 6882452
methyl (2Z)-{2-[(biphenyl-4-ylcarbonyl)amino]-4-oxo-1,3-thiazol-5(4H)-ylidene}ethanoate
CID 135489775
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

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate?
The IUPAC name of methyl (2E)-2-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate (CID 135455922) is methyl (2E)-2-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate.
What is the SMILES notation for methyl (2E)-2-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate?
The canonical SMILES for methyl (2E)-2-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate is COC(=O)/C=C1/S/C(=N/C(=O)c2ccccc2)NC1=O.
What is the InChIKey of methyl (2E)-2-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate?
The InChIKey is PEZNIDBNBKQAPF-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H10N2O4S/c1-19-10(16)7-9-12(18)15-13(20-9)14-11(17)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,15,17,18)/b9-7+.
What are the key properties of methyl (2E)-2-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate?
methyl (2E)-2-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate has a molecular weight of 290.30 g/mol, XLogP of 1.10, 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-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate is sourced from PubChem (CID 135455922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).