ethyl 4-(2-imino-4-oxo-1,3-thiazolidin-3-yl)benzoate

C12H12N2O3S — CID 622006

IUPACethyl 4-(2-imino-4-oxo-1,3-thiazolidin-3-yl)benzoate
SMILES[H]/N=C1\SCC(=O)N1c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C12H12N2O3S/c1-2-17-11(16)8-3-5-9(6-4-8)14-10(15)7-18-12(14)13/h3-6,13H,2,7H2,1H3/b13-12-
InChIKeyBJPPIMKIMFWYAK-SEYXRHQNSA-N
MW264.31 g/mol
LogP1.88
Rot. Bonds3

About ethyl 4-(2-imino-4-oxo-1,3-thiazolidin-3-yl)benzoate

ethyl 4-(2-imino-4-oxo-1,3-thiazolidin-3-yl)benzoate (PubChem CID 622006) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is ethyl 4-(2-imino-4-oxo-1,3-thiazolidin-3-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-imino-4-oxo-1,3-thiazolidin-3-yl)benzoate
PubChem CID622006
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Nameethyl 4-(2-imino-4-oxo-1,3-thiazolidin-3-yl)benzoate
SMILES[H]/N=C1\SCC(=O)N1c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C12H12N2O3S/c1-2-17-11(16)8-3-5-9(6-4-8)14-10(15)7-18-12(14)13/h3-6,13H,2,7H2,1H3/b13-12-
InChIKeyBJPPIMKIMFWYAK-SEYXRHQNSA-N
XLogP1.88
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3,5-dioxothiomorpholin-4-yl)benzoate
CID 2732377
butyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate
CID 122707194
ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)benzoate
CID 10467980
ethyl 4-[(5Z)-5-(anthracen-9-ylmethylidene)-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate
CID 16633477
ethyl 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 748937
3-[2-(1-ethoxyethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
CID 155581450
ethyl 4-[[2-[(5R)-3-(4-ethylphenyl)-2-imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 99806127
ethyl 4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate
CID 16633457
ethyl 4-[2-imino-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate
CID 1227090
ethyl 4-[(2R)-2-hydroxypyrrolidin-1-yl]benzoate
CID 141014623
ethyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate
CID 98068660
ethyl 4-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 124724602

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-imino-4-oxo-1,3-thiazolidin-3-yl)benzoate?
The IUPAC name of ethyl 4-(2-imino-4-oxo-1,3-thiazolidin-3-yl)benzoate (CID 622006) is ethyl 4-(2-imino-4-oxo-1,3-thiazolidin-3-yl)benzoate.
What is the SMILES notation for ethyl 4-(2-imino-4-oxo-1,3-thiazolidin-3-yl)benzoate?
The canonical SMILES for ethyl 4-(2-imino-4-oxo-1,3-thiazolidin-3-yl)benzoate is [H]/N=C1\SCC(=O)N1c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-(2-imino-4-oxo-1,3-thiazolidin-3-yl)benzoate?
The InChIKey is BJPPIMKIMFWYAK-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-2-17-11(16)8-3-5-9(6-4-8)14-10(15)7-18-12(14)13/h3-6,13H,2,7H2,1H3/b13-12-.
What are the key properties of ethyl 4-(2-imino-4-oxo-1,3-thiazolidin-3-yl)benzoate?
ethyl 4-(2-imino-4-oxo-1,3-thiazolidin-3-yl)benzoate has a molecular weight of 264.31 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-imino-4-oxo-1,3-thiazolidin-3-yl)benzoate is sourced from PubChem (CID 622006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).