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

C6H5NO3S — CID 142246626

IUPACmethyl (2Z)-2-(4-oxo-1,3-thiazol-5-ylidene)acetate
SMILESCOC(=O)/C=C1\SC=NC1=O
InChIInChI=1S/C6H5NO3S/c1-10-5(8)2-4-6(9)7-3-11-4/h2-3H,1H3/b4-2-
InChIKeyDGRVOUAGBQGEOA-RQOWECAXSA-N
MW171.18 g/mol
LogP0.34
Rot. Bonds1

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

methyl (2Z)-2-(4-oxo-1,3-thiazol-5-ylidene)acetate (PubChem CID 142246626) has the molecular formula C6H5NO3S and a molecular weight of 171.18 g/mol. Its IUPAC name is methyl (2Z)-2-(4-oxo-1,3-thiazol-5-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(4-oxo-1,3-thiazol-5-ylidene)acetate
PubChem CID142246626
Molecular FormulaC6H5NO3S
Molecular Weight171.18 g/mol
Exact Mass171.00
IUPAC Namemethyl (2Z)-2-(4-oxo-1,3-thiazol-5-ylidene)acetate
SMILESCOC(=O)/C=C1\SC=NC1=O
InChIInChI=1S/C6H5NO3S/c1-10-5(8)2-4-6(9)7-3-11-4/h2-3H,1H3/b4-2-
InChIKeyDGRVOUAGBQGEOA-RQOWECAXSA-N
XLogP0.34
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.18
LogP ≤ 50.34
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-benzyl-4-oxo-1,3-thiazol-5-ylidene)acetate
CID 22301891
methyl 2-[2-(N-benzoylanilino)-4-oxo-1,3-thiazol-5-ylidene]acetate
CID 139669889
methyl (2E)-2-[2-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazol-5-ylidene]acetate
CID 22301893
methyl 2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135484675
methyl (2Z)-2-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene)acetate
CID 139237246
methyl (2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetate
CID 139237263
methyl (2E)-2-[(2Z)-2-[(2,5-dimethylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924608
methyl (2E)-2-(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)acetate
CID 751501
methyl 2-[2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate
CID 3610538
methyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10466192
methyl 2-(4-oxo-1,3-thiazolidin-2-ylidene)acetate
CID 599229
methyl (2E)-2-[(2Z)-2-[[4-(4-methylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924709

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(4-oxo-1,3-thiazol-5-ylidene)acetate?
The IUPAC name of methyl (2Z)-2-(4-oxo-1,3-thiazol-5-ylidene)acetate (CID 142246626) is methyl (2Z)-2-(4-oxo-1,3-thiazol-5-ylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-(4-oxo-1,3-thiazol-5-ylidene)acetate?
The canonical SMILES for methyl (2Z)-2-(4-oxo-1,3-thiazol-5-ylidene)acetate is COC(=O)/C=C1\SC=NC1=O.
What is the InChIKey of methyl (2Z)-2-(4-oxo-1,3-thiazol-5-ylidene)acetate?
The InChIKey is DGRVOUAGBQGEOA-RQOWECAXSA-N. The full InChI is InChI=1S/C6H5NO3S/c1-10-5(8)2-4-6(9)7-3-11-4/h2-3H,1H3/b4-2-.
What are the key properties of methyl (2Z)-2-(4-oxo-1,3-thiazol-5-ylidene)acetate?
methyl (2Z)-2-(4-oxo-1,3-thiazol-5-ylidene)acetate has a molecular weight of 171.18 g/mol, XLogP of 0.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(4-oxo-1,3-thiazol-5-ylidene)acetate is sourced from PubChem (CID 142246626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).