methyl (2E)-2-(2-benzyl-4-oxo-1,3-thiazol-5-ylidene)acetate

C13H11NO3S — CID 22301891

IUPACmethyl (2E)-2-(2-benzyl-4-oxo-1,3-thiazol-5-ylidene)acetate
SMILESCOC(=O)/C=C1/SC(Cc2ccccc2)=NC1=O
InChIInChI=1S/C13H11NO3S/c1-17-12(15)8-10-13(16)14-11(18-10)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3/b10-8+
InChIKeySOCLMTGJNXCSAS-CSKARUKUSA-N
MW261.30 g/mol
LogP1.96
Rot. Bonds3

About methyl (2E)-2-(2-benzyl-4-oxo-1,3-thiazol-5-ylidene)acetate

methyl (2E)-2-(2-benzyl-4-oxo-1,3-thiazol-5-ylidene)acetate (PubChem CID 22301891) has the molecular formula C13H11NO3S and a molecular weight of 261.30 g/mol. Its IUPAC name is methyl (2E)-2-(2-benzyl-4-oxo-1,3-thiazol-5-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-(2-benzyl-4-oxo-1,3-thiazol-5-ylidene)acetate
PubChem CID22301891
Molecular FormulaC13H11NO3S
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Namemethyl (2E)-2-(2-benzyl-4-oxo-1,3-thiazol-5-ylidene)acetate
SMILESCOC(=O)/C=C1/SC(Cc2ccccc2)=NC1=O
InChIInChI=1S/C13H11NO3S/c1-17-12(15)8-10-13(16)14-11(18-10)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3/b10-8+
InChIKeySOCLMTGJNXCSAS-CSKARUKUSA-N
XLogP1.96
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl (2E)-2-[2-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazol-5-ylidene]acetate
CID 22301893
methyl 2-[2-(N-benzoylanilino)-4-oxo-1,3-thiazol-5-ylidene]acetate
CID 139669889
methyl (2Z)-2-[2-benzylimino-3-[3-[(5Z)-2-benzylimino-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]propyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 139234613
methyl 2-[4-oxo-3-phenyl-2-(2-phenylacetyl)imino-1,3-thiazolidin-5-ylidene]acetate
CID 139669909
methyl 2-[2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate
CID 3610538
methyl (2Z)-2-(4-oxo-1,3-thiazol-5-ylidene)acetate
CID 142246626
methyl 2-(3-benzyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate
CID 3441467
methyl 4-[[(5E)-3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 21231926
4-[[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 7318811
methyl (2Z)-2-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene)acetate
CID 139237246
benzylbenzene;ethane;methane;methoxymethane;methyl acetate
CID 158415812
methyl 2-(4-benzylphenyl)-2-oxoacetate
CID 112616475

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(2-benzyl-4-oxo-1,3-thiazol-5-ylidene)acetate?
The IUPAC name of methyl (2E)-2-(2-benzyl-4-oxo-1,3-thiazol-5-ylidene)acetate (CID 22301891) is methyl (2E)-2-(2-benzyl-4-oxo-1,3-thiazol-5-ylidene)acetate.
What is the SMILES notation for methyl (2E)-2-(2-benzyl-4-oxo-1,3-thiazol-5-ylidene)acetate?
The canonical SMILES for methyl (2E)-2-(2-benzyl-4-oxo-1,3-thiazol-5-ylidene)acetate is COC(=O)/C=C1/SC(Cc2ccccc2)=NC1=O.
What is the InChIKey of methyl (2E)-2-(2-benzyl-4-oxo-1,3-thiazol-5-ylidene)acetate?
The InChIKey is SOCLMTGJNXCSAS-CSKARUKUSA-N. The full InChI is InChI=1S/C13H11NO3S/c1-17-12(15)8-10-13(16)14-11(18-10)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3/b10-8+.
What are the key properties of methyl (2E)-2-(2-benzyl-4-oxo-1,3-thiazol-5-ylidene)acetate?
methyl (2E)-2-(2-benzyl-4-oxo-1,3-thiazol-5-ylidene)acetate has a molecular weight of 261.30 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(2-benzyl-4-oxo-1,3-thiazol-5-ylidene)acetate is sourced from PubChem (CID 22301891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).