methyl 2-[4-imino-3-(4-methylphenyl)-2-oxo-5-sulfanylideneimidazolidin-1-yl]benzoate

C18H15N3O3S — CID 11428152

IUPACmethyl 2-[4-imino-3-(4-methylphenyl)-2-oxo-5-sulfanylideneimidazolidin-1-yl]benzoate
SMILES[H]/N=C1\C(=S)N(c2ccccc2C(=O)OC)C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C18H15N3O3S/c1-11-7-9-12(10-8-11)20-15(19)16(25)21(18(20)23)14-6-4-3-5-13(14)17(22)24-2/h3-10,19H,1-2H3/b19-15+
InChIKeyAJWISPKHQSTSBX-XDJHFCHBSA-N
MW353.40 g/mol
LogP3.53
Rot. Bonds3

About methyl 2-[4-imino-3-(4-methylphenyl)-2-oxo-5-sulfanylideneimidazolidin-1-yl]benzoate

methyl 2-[4-imino-3-(4-methylphenyl)-2-oxo-5-sulfanylideneimidazolidin-1-yl]benzoate (PubChem CID 11428152) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is methyl 2-[4-imino-3-(4-methylphenyl)-2-oxo-5-sulfanylideneimidazolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-imino-3-(4-methylphenyl)-2-oxo-5-sulfanylideneimidazolidin-1-yl]benzoate
PubChem CID11428152
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Namemethyl 2-[4-imino-3-(4-methylphenyl)-2-oxo-5-sulfanylideneimidazolidin-1-yl]benzoate
SMILES[H]/N=C1\C(=S)N(c2ccccc2C(=O)OC)C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C18H15N3O3S/c1-11-7-9-12(10-8-11)20-15(19)16(25)21(18(20)23)14-6-4-3-5-13(14)17(22)24-2/h3-10,19H,1-2H3/b19-15+
InChIKeyAJWISPKHQSTSBX-XDJHFCHBSA-N
XLogP3.53
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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
4-imino-1-(4-methoxyphenyl)-3-(4-methylphenyl)-5-sulfanylideneimidazolidin-2-one
CID 155817127
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-[(1S,2R,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 40736648
methyl 2-[(1R,2S,6S,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98418648
methyl 2-[(3aS,6aR)-3-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
CID 98217738
methyl 2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate
CID 98198626
methyl (6S)-4-methyl-3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970050
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 18841172
methyl 2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 18841241

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-imino-3-(4-methylphenyl)-2-oxo-5-sulfanylideneimidazolidin-1-yl]benzoate?
The IUPAC name of methyl 2-[4-imino-3-(4-methylphenyl)-2-oxo-5-sulfanylideneimidazolidin-1-yl]benzoate (CID 11428152) is methyl 2-[4-imino-3-(4-methylphenyl)-2-oxo-5-sulfanylideneimidazolidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[4-imino-3-(4-methylphenyl)-2-oxo-5-sulfanylideneimidazolidin-1-yl]benzoate?
The canonical SMILES for methyl 2-[4-imino-3-(4-methylphenyl)-2-oxo-5-sulfanylideneimidazolidin-1-yl]benzoate is [H]/N=C1\C(=S)N(c2ccccc2C(=O)OC)C(=O)N1c1ccc(C)cc1.
What is the InChIKey of methyl 2-[4-imino-3-(4-methylphenyl)-2-oxo-5-sulfanylideneimidazolidin-1-yl]benzoate?
The InChIKey is AJWISPKHQSTSBX-XDJHFCHBSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-11-7-9-12(10-8-11)20-15(19)16(25)21(18(20)23)14-6-4-3-5-13(14)17(22)24-2/h3-10,19H,1-2H3/b19-15+.
What are the key properties of methyl 2-[4-imino-3-(4-methylphenyl)-2-oxo-5-sulfanylideneimidazolidin-1-yl]benzoate?
methyl 2-[4-imino-3-(4-methylphenyl)-2-oxo-5-sulfanylideneimidazolidin-1-yl]benzoate has a molecular weight of 353.40 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-imino-3-(4-methylphenyl)-2-oxo-5-sulfanylideneimidazolidin-1-yl]benzoate is sourced from PubChem (CID 11428152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).