ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)benzoate

C12H12N2O3S — CID 10467980

IUPACethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CNC2=S)cc1
InChIInChI=1S/C12H12N2O3S/c1-2-17-11(16)8-3-5-9(6-4-8)14-10(15)7-13-12(14)18/h3-6H,2,7H2,1H3,(H,13,18)
InChIKeySOSREMAFJMWFIV-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.08
Rot. Bonds3

About ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)benzoate

ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)benzoate (PubChem CID 10467980) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)benzoate
PubChem CID10467980
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Nameethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CNC2=S)cc1
InChIInChI=1S/C12H12N2O3S/c1-2-17-11(16)8-3-5-9(6-4-8)14-10(15)7-13-12(14)18/h3-6H,2,7H2,1H3,(H,13,18)
InChIKeySOSREMAFJMWFIV-UHFFFAOYSA-N
XLogP1.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3,5-dioxothiomorpholin-4-yl)benzoate
CID 2732377
ethyl 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 748937
ethyl 4-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 124724602
ethyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate
CID 98068660
ethyl 4-(2-imino-4-oxo-1,3-thiazolidin-3-yl)benzoate
CID 622006
ethyl 4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2176334
ethyl 4-[3-[(3-methylthiophen-2-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 4187950
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
3-(3-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 4961995
ethyl 4-(2-oxoazepan-1-yl)benzoate
CID 168817150
ethyl 4-pyrrol-1-ylbenzoate
CID 2736468
ethyl 4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 5152610

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)benzoate?
The IUPAC name of ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)benzoate (CID 10467980) is ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)benzoate?
The canonical SMILES for ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)benzoate is CCOC(=O)c1ccc(N2C(=O)CNC2=S)cc1.
What is the InChIKey of ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)benzoate?
The InChIKey is SOSREMAFJMWFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-2-17-11(16)8-3-5-9(6-4-8)14-10(15)7-13-12(14)18/h3-6H,2,7H2,1H3,(H,13,18).
What are the key properties of ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)benzoate?
ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)benzoate has a molecular weight of 264.31 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)benzoate is sourced from PubChem (CID 10467980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).