methyl (2E)-2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate

C8H10N2O3S — CID 6249579

IUPACmethyl (2E)-2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate
SMILESC/N=C1\S/C(=C/C(=O)OC)C(=O)N1C
InChIInChI=1S/C8H10N2O3S/c1-9-8-10(2)7(12)5(14-8)4-6(11)13-3/h4H,1-3H3/b5-4+,9-8-
InChIKeyZJUOVSFOFMVQCE-PXJZJIAOSA-N
MW214.25 g/mol
LogP0.23
Rot. Bonds1

About methyl (2E)-2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate

methyl (2E)-2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate (PubChem CID 6249579) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is methyl (2E)-2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate
PubChem CID6249579
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Namemethyl (2E)-2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate
SMILESC/N=C1\S/C(=C/C(=O)OC)C(=O)N1C
InChIInChI=1S/C8H10N2O3S/c1-9-8-10(2)7(12)5(14-8)4-6(11)13-3/h4H,1-3H3/b5-4+,9-8-
InChIKeyZJUOVSFOFMVQCE-PXJZJIAOSA-N
XLogP0.23
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate?
The IUPAC name of methyl (2E)-2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate (CID 6249579) is methyl (2E)-2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate.
What is the SMILES notation for methyl (2E)-2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate?
The canonical SMILES for methyl (2E)-2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate is C/N=C1\S/C(=C/C(=O)OC)C(=O)N1C.
What is the InChIKey of methyl (2E)-2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate?
The InChIKey is ZJUOVSFOFMVQCE-PXJZJIAOSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-9-8-10(2)7(12)5(14-8)4-6(11)13-3/h4H,1-3H3/b5-4+,9-8-.
What are the key properties of methyl (2E)-2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate?
methyl (2E)-2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate has a molecular weight of 214.25 g/mol, XLogP of 0.23, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate is sourced from PubChem (CID 6249579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).