methyl 2-(2,4-dioxo-3-phenyl-5-sulfanylideneimidazolidin-1-yl)benzoate

C17H12N2O4S — CID 11772167

IUPACmethyl 2-(2,4-dioxo-3-phenyl-5-sulfanylideneimidazolidin-1-yl)benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)N(c2ccccc2)C(=O)C1=S
InChIInChI=1S/C17H12N2O4S/c1-23-16(21)12-9-5-6-10-13(12)19-15(24)14(20)18(17(19)22)11-7-3-2-4-8-11/h2-10H,1H3
InChIKeyPVOBBEMPAZUVSQ-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.77
Rot. Bonds3

About methyl 2-(2,4-dioxo-3-phenyl-5-sulfanylideneimidazolidin-1-yl)benzoate

methyl 2-(2,4-dioxo-3-phenyl-5-sulfanylideneimidazolidin-1-yl)benzoate (PubChem CID 11772167) has the molecular formula C17H12N2O4S and a molecular weight of 340.36 g/mol. Its IUPAC name is methyl 2-(2,4-dioxo-3-phenyl-5-sulfanylideneimidazolidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(2,4-dioxo-3-phenyl-5-sulfanylideneimidazolidin-1-yl)benzoate
PubChem CID11772167
Molecular FormulaC17H12N2O4S
Molecular Weight340.36 g/mol
Exact Mass340.05
IUPAC Namemethyl 2-(2,4-dioxo-3-phenyl-5-sulfanylideneimidazolidin-1-yl)benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)N(c2ccccc2)C(=O)C1=S
InChIInChI=1S/C17H12N2O4S/c1-23-16(21)12-9-5-6-10-13(12)19-15(24)14(20)18(17(19)22)11-7-3-2-4-8-11/h2-10H,1H3
InChIKeyPVOBBEMPAZUVSQ-UHFFFAOYSA-N
XLogP2.77
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.77
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'}

Analyze methyl 2-(2,4-dioxo-3-phenyl-5-sulfanylideneimidazolidin-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[3-(2,6-dimethylphenyl)-2,4-dioxo-5-sulfanylideneimidazolidin-1-yl]benzoate
CID 11245585
methyl 2-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]benzoate
CID 11371270
methyl 2-[4-imino-3-(4-methylphenyl)-2-oxo-5-sulfanylideneimidazolidin-1-yl]benzoate
CID 11428152
methyl 2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 18841223
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-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 18841241
methyl 2-(2,6-dioxo-4-phenyl-1,3-diazinan-1-yl)benzoate
CID 42868328
methyl 2-(2,5-dioxo-3-propylidenepyrrolidin-1-yl)benzoate
CID 4967746
methyl 2-[[(5S)-2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl]amino]benzoate
CID 2001632
methyl 2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate
CID 98198626
methyl 2-[(1S,2S,6S,7S)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98070856

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4-dioxo-3-phenyl-5-sulfanylideneimidazolidin-1-yl)benzoate?
The IUPAC name of methyl 2-(2,4-dioxo-3-phenyl-5-sulfanylideneimidazolidin-1-yl)benzoate (CID 11772167) is methyl 2-(2,4-dioxo-3-phenyl-5-sulfanylideneimidazolidin-1-yl)benzoate.
What is the SMILES notation for methyl 2-(2,4-dioxo-3-phenyl-5-sulfanylideneimidazolidin-1-yl)benzoate?
The canonical SMILES for methyl 2-(2,4-dioxo-3-phenyl-5-sulfanylideneimidazolidin-1-yl)benzoate is COC(=O)c1ccccc1N1C(=O)N(c2ccccc2)C(=O)C1=S.
What is the InChIKey of methyl 2-(2,4-dioxo-3-phenyl-5-sulfanylideneimidazolidin-1-yl)benzoate?
The InChIKey is PVOBBEMPAZUVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4S/c1-23-16(21)12-9-5-6-10-13(12)19-15(24)14(20)18(17(19)22)11-7-3-2-4-8-11/h2-10H,1H3.
What are the key properties of methyl 2-(2,4-dioxo-3-phenyl-5-sulfanylideneimidazolidin-1-yl)benzoate?
methyl 2-(2,4-dioxo-3-phenyl-5-sulfanylideneimidazolidin-1-yl)benzoate has a molecular weight of 340.36 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4-dioxo-3-phenyl-5-sulfanylideneimidazolidin-1-yl)benzoate is sourced from PubChem (CID 11772167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).