methyl 2-[3-(2,6-dimethylphenyl)-2,4-dioxo-5-sulfanylideneimidazolidin-1-yl]benzoate

C19H16N2O4S — CID 11245585

IUPACmethyl 2-[3-(2,6-dimethylphenyl)-2,4-dioxo-5-sulfanylideneimidazolidin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)N(c2c(C)cccc2C)C(=O)C1=S
InChIInChI=1S/C19H16N2O4S/c1-11-7-6-8-12(2)15(11)21-16(22)17(26)20(19(21)24)14-10-5-4-9-13(14)18(23)25-3/h4-10H,1-3H3
InChIKeyKHEMMUDZZJMFNE-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.39
Rot. Bonds3

About methyl 2-[3-(2,6-dimethylphenyl)-2,4-dioxo-5-sulfanylideneimidazolidin-1-yl]benzoate

methyl 2-[3-(2,6-dimethylphenyl)-2,4-dioxo-5-sulfanylideneimidazolidin-1-yl]benzoate (PubChem CID 11245585) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is methyl 2-[3-(2,6-dimethylphenyl)-2,4-dioxo-5-sulfanylideneimidazolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(2,6-dimethylphenyl)-2,4-dioxo-5-sulfanylideneimidazolidin-1-yl]benzoate
PubChem CID11245585
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Namemethyl 2-[3-(2,6-dimethylphenyl)-2,4-dioxo-5-sulfanylideneimidazolidin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)N(c2c(C)cccc2C)C(=O)C1=S
InChIInChI=1S/C19H16N2O4S/c1-11-7-6-8-12(2)15(11)21-16(22)17(26)20(19(21)24)14-10-5-4-9-13(14)18(23)25-3/h4-10H,1-3H3
InChIKeyKHEMMUDZZJMFNE-UHFFFAOYSA-N
XLogP3.39
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2,4-dioxo-3-phenyl-5-sulfanylideneimidazolidin-1-yl)benzoate
CID 11772167
methyl 2-[4-imino-3-(4-methylphenyl)-2-oxo-5-sulfanylideneimidazolidin-1-yl]benzoate
CID 11428152
methyl 2-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]benzoate
CID 11371270
methyl 2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 18841172
ethane;methane;methyl 2-methylbenzoate
CID 168902289
dimethyl 2-phenothiazin-10-ylbenzene-1,3-dicarboxylate
CID 169083583
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate
CID 12888522
methyl 2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 18841223
methyl 2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 18841241
methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 2853225
methyl 2-[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 18841263

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2,6-dimethylphenyl)-2,4-dioxo-5-sulfanylideneimidazolidin-1-yl]benzoate?
The IUPAC name of methyl 2-[3-(2,6-dimethylphenyl)-2,4-dioxo-5-sulfanylideneimidazolidin-1-yl]benzoate (CID 11245585) is methyl 2-[3-(2,6-dimethylphenyl)-2,4-dioxo-5-sulfanylideneimidazolidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[3-(2,6-dimethylphenyl)-2,4-dioxo-5-sulfanylideneimidazolidin-1-yl]benzoate?
The canonical SMILES for methyl 2-[3-(2,6-dimethylphenyl)-2,4-dioxo-5-sulfanylideneimidazolidin-1-yl]benzoate is COC(=O)c1ccccc1N1C(=O)N(c2c(C)cccc2C)C(=O)C1=S.
What is the InChIKey of methyl 2-[3-(2,6-dimethylphenyl)-2,4-dioxo-5-sulfanylideneimidazolidin-1-yl]benzoate?
The InChIKey is KHEMMUDZZJMFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S/c1-11-7-6-8-12(2)15(11)21-16(22)17(26)20(19(21)24)14-10-5-4-9-13(14)18(23)25-3/h4-10H,1-3H3.
What are the key properties of methyl 2-[3-(2,6-dimethylphenyl)-2,4-dioxo-5-sulfanylideneimidazolidin-1-yl]benzoate?
methyl 2-[3-(2,6-dimethylphenyl)-2,4-dioxo-5-sulfanylideneimidazolidin-1-yl]benzoate has a molecular weight of 368.41 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2,6-dimethylphenyl)-2,4-dioxo-5-sulfanylideneimidazolidin-1-yl]benzoate is sourced from PubChem (CID 11245585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).