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

C6H7NO3S — CID 599229

IUPACmethyl 2-(4-oxo-1,3-thiazolidin-2-ylidene)acetate
SMILESCOC(=O)C=C1NC(=O)CS1
InChIInChI=1S/C6H7NO3S/c1-10-6(9)2-5-7-4(8)3-11-5/h2H,3H2,1H3,(H,7,8)
InChIKeyYERBFSSSKXIGIJ-UHFFFAOYSA-N
MW173.19 g/mol
LogP-0.14
Rot. Bonds1

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

methyl 2-(4-oxo-1,3-thiazolidin-2-ylidene)acetate (PubChem CID 599229) has the molecular formula C6H7NO3S and a molecular weight of 173.19 g/mol. Its IUPAC name is methyl 2-(4-oxo-1,3-thiazolidin-2-ylidene)acetate.

Molecular Properties

Compound Namemethyl 2-(4-oxo-1,3-thiazolidin-2-ylidene)acetate
PubChem CID599229
Molecular FormulaC6H7NO3S
Molecular Weight173.19 g/mol
Exact Mass173.01
IUPAC Namemethyl 2-(4-oxo-1,3-thiazolidin-2-ylidene)acetate
SMILESCOC(=O)C=C1NC(=O)CS1
InChIInChI=1S/C6H7NO3S/c1-10-6(9)2-5-7-4(8)3-11-5/h2H,3H2,1H3,(H,7,8)
InChIKeyYERBFSSSKXIGIJ-UHFFFAOYSA-N
XLogP-0.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-oxo-1,3-thiazolidin-2-ylidene)acetate?
The IUPAC name of methyl 2-(4-oxo-1,3-thiazolidin-2-ylidene)acetate (CID 599229) is methyl 2-(4-oxo-1,3-thiazolidin-2-ylidene)acetate.
What is the SMILES notation for methyl 2-(4-oxo-1,3-thiazolidin-2-ylidene)acetate?
The canonical SMILES for methyl 2-(4-oxo-1,3-thiazolidin-2-ylidene)acetate is COC(=O)C=C1NC(=O)CS1.
What is the InChIKey of methyl 2-(4-oxo-1,3-thiazolidin-2-ylidene)acetate?
The InChIKey is YERBFSSSKXIGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3S/c1-10-6(9)2-5-7-4(8)3-11-5/h2H,3H2,1H3,(H,7,8).
What are the key properties of methyl 2-(4-oxo-1,3-thiazolidin-2-ylidene)acetate?
methyl 2-(4-oxo-1,3-thiazolidin-2-ylidene)acetate has a molecular weight of 173.19 g/mol, XLogP of -0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-oxo-1,3-thiazolidin-2-ylidene)acetate is sourced from PubChem (CID 599229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).