methyl (2Z)-2-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C14H14N2O4S — CID 135500748

IUPACmethyl (2Z)-2-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCCOc1ccc(/N=C2\NC(=O)/C(=C/C(=O)OC)S2)cc1
InChIInChI=1S/C14H14N2O4S/c1-3-20-10-6-4-9(5-7-10)15-14-16-13(18)11(21-14)8-12(17)19-2/h4-8H,3H2,1-2H3,(H,15,16,18)/b11-8-
InChIKeyQOIXWKKWHNDLIW-FLIBITNWSA-N
MW306.34 g/mol
LogP1.99
Rot. Bonds4

About methyl (2Z)-2-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2Z)-2-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 135500748) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is methyl (2Z)-2-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID135500748
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Namemethyl (2Z)-2-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCCOc1ccc(/N=C2\NC(=O)/C(=C/C(=O)OC)S2)cc1
InChIInChI=1S/C14H14N2O4S/c1-3-20-10-6-4-9(5-7-10)15-14-16-13(18)11(21-14)8-12(17)19-2/h4-8H,3H2,1-2H3,(H,15,16,18)/b11-8-
InChIKeyQOIXWKKWHNDLIW-FLIBITNWSA-N
XLogP1.99
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2Z)-2-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 135500748) is methyl (2Z)-2-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate is CCOc1ccc(/N=C2\NC(=O)/C(=C/C(=O)OC)S2)cc1.
What is the InChIKey of methyl (2Z)-2-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is QOIXWKKWHNDLIW-FLIBITNWSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-3-20-10-6-4-9(5-7-10)15-14-16-13(18)11(21-14)8-12(17)19-2/h4-8H,3H2,1-2H3,(H,15,16,18)/b11-8-.
What are the key properties of methyl (2Z)-2-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2Z)-2-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 306.34 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 135500748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).