methyl 4-[(E)-(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate

C12H9NO4S — CID 5375270

IUPACmethyl 4-[(E)-(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/NC(=O)SC2=O)cc1
InChIInChI=1S/C12H9NO4S/c1-17-10(14)8-4-2-7(3-5-8)6-9-11(15)18-12(16)13-9/h2-6H,1H3,(H,13,16)/b9-6+
InChIKeyNJLRLIPJSBHNNV-RMKNXTFCSA-N
MW263.27 g/mol
LogP1.80
Rot. Bonds2

About methyl 4-[(E)-(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate

methyl 4-[(E)-(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate (PubChem CID 5375270) has the molecular formula C12H9NO4S and a molecular weight of 263.27 g/mol. Its IUPAC name is methyl 4-[(E)-(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate
PubChem CID5375270
Molecular FormulaC12H9NO4S
Molecular Weight263.27 g/mol
Exact Mass263.03
IUPAC Namemethyl 4-[(E)-(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/NC(=O)SC2=O)cc1
InChIInChI=1S/C12H9NO4S/c1-17-10(14)8-4-2-7(3-5-8)6-9-11(15)18-12(16)13-9/h2-6H,1H3,(H,13,16)/b9-6+
InChIKeyNJLRLIPJSBHNNV-RMKNXTFCSA-N
XLogP1.80
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate with MolForge

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Related Compounds

methyl 4-{[2-(methylthio)-5-oxo-1,3-thiazol-4(5H)-ylidene]methyl}benzoate
CID 885625
methyl 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 1379728
methyl 4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 71462348
methyl 4-[(Z)-(5-methylidene-3,6-dioxopiperazin-2-ylidene)methyl]benzoate
CID 166627993
methyl 4-[(Z)-(4-oxo-2-sulfanyl-1,3-thiazol-5(4H)-ylidene)methyl]benzoate
CID 1204564
methyl 3-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 71458831
methyl 4-[(E)-(5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]benzoate
CID 781359
Methyl 4-{[(4E)-2,5-dioxoimidazolidin-4-ylidene]methyl}benzoate
CID 697097
Methyl 4-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]oxymethyl]benzoate
CID 8852225
Methyl 4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 1379727
methyl 4-[(1E,3E)-4-acetamido-5-methoxy-5-oxopenta-1,3-dienyl]benzoate
CID 176436006
methyl 4-[(1E,3Z)-4-acetamido-5-methoxy-5-oxopenta-1,3-dienyl]benzoate
CID 176436007

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(E)-(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate (CID 5375270) is methyl 4-[(E)-(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate is COC(=O)c1ccc(/C=C2/NC(=O)SC2=O)cc1.
What is the InChIKey of methyl 4-[(E)-(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate?
The InChIKey is NJLRLIPJSBHNNV-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H9NO4S/c1-17-10(14)8-4-2-7(3-5-8)6-9-11(15)18-12(16)13-9/h2-6H,1H3,(H,13,16)/b9-6+.
What are the key properties of methyl 4-[(E)-(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate?
methyl 4-[(E)-(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate has a molecular weight of 263.27 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate is sourced from PubChem (CID 5375270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).