methyl 4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate

C14H12N2O4S — CID 2255196

IUPACmethyl 4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/SC(NC(C)=O)=NC2=O)cc1
InChIInChI=1S/C14H12N2O4S/c1-8(17)15-14-16-12(18)11(21-14)7-9-3-5-10(6-4-9)13(19)20-2/h3-7H,1-2H3,(H,15,16,17,18)/b11-7+
InChIKeyWEAVXDSBLQNCDH-YRNVUSSQSA-N
MW304.33 g/mol
LogP1.58
Rot. Bonds2

About methyl 4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate

methyl 4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate (PubChem CID 2255196) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is methyl 4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate
PubChem CID2255196
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Namemethyl 4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/SC(NC(C)=O)=NC2=O)cc1
InChIInChI=1S/C14H12N2O4S/c1-8(17)15-14-16-12(18)11(21-14)7-9-3-5-10(6-4-9)13(19)20-2/h3-7H,1-2H3,(H,15,16,17,18)/b11-7+
InChIKeyWEAVXDSBLQNCDH-YRNVUSSQSA-N
XLogP1.58
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2255687
N-(5-benzylidene-4-oxo-1,3-thiazol-2-yl)acetamide
CID 696268
N-[(5Z)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2223650
N-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2248497
N-[(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6380740
N-[(5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6089416
1-N',4-N'-bis[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]benzene-1,4-dicarbohydrazide
CID 10371796
N-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126033569
N-[(5Z)-5-[(3-chloro-4-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 7333904
N-[(5Z)-5-[(3-chloro-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126032266
N-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2879089
N-[5-[(5-iodofuran-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 1360683

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate (CID 2255196) is methyl 4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate is COC(=O)c1ccc(/C=C2/SC(NC(C)=O)=NC2=O)cc1.
What is the InChIKey of methyl 4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate?
The InChIKey is WEAVXDSBLQNCDH-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H12N2O4S/c1-8(17)15-14-16-12(18)11(21-14)7-9-3-5-10(6-4-9)13(19)20-2/h3-7H,1-2H3,(H,15,16,17,18)/b11-7+.
What are the key properties of methyl 4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate?
methyl 4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate has a molecular weight of 304.33 g/mol, XLogP of 1.58, 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-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate is sourced from PubChem (CID 2255196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).