methyl 4-[(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate

C13H12N2O3S — CID 707047

IUPACmethyl 4-[(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2NC(=S)N(C)C2=O)cc1
InChIInChI=1S/C13H12N2O3S/c1-15-11(16)10(14-13(15)19)7-8-3-5-9(6-4-8)12(17)18-2/h3-7H,1-2H3,(H,14,19)
InChIKeyOIJMOFUIMBXZIR-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.16
Rot. Bonds2

About methyl 4-[(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate

methyl 4-[(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate (PubChem CID 707047) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is methyl 4-[(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate
PubChem CID707047
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Namemethyl 4-[(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2NC(=S)N(C)C2=O)cc1
InChIInChI=1S/C13H12N2O3S/c1-15-11(16)10(14-13(15)19)7-8-3-5-9(6-4-8)12(17)18-2/h3-7H,1-2H3,(H,14,19)
InChIKeyOIJMOFUIMBXZIR-UHFFFAOYSA-N
XLogP1.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate (CID 707047) is methyl 4-[(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate is COC(=O)c1ccc(C=C2NC(=S)N(C)C2=O)cc1.
What is the InChIKey of methyl 4-[(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate?
The InChIKey is OIJMOFUIMBXZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-15-11(16)10(14-13(15)19)7-8-3-5-9(6-4-8)12(17)18-2/h3-7H,1-2H3,(H,14,19).
What are the key properties of methyl 4-[(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate?
methyl 4-[(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate has a molecular weight of 276.32 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate is sourced from PubChem (CID 707047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).