methyl 2-[5-(2-anilino-2-oxoethyl)-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

C15H17N3O4S — CID 2892525

IUPACmethyl 2-[5-(2-anilino-2-oxoethyl)-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=S)N(C)C(=O)C1CC(=O)Nc1ccccc1
InChIInChI=1S/C15H17N3O4S/c1-17-14(21)11(18(15(17)23)9-13(20)22-2)8-12(19)16-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,16,19)
InChIKeySTBGDOHMANXPQI-UHFFFAOYSA-N
MW335.38 g/mol
LogP0.62
Rot. Bonds5

About methyl 2-[5-(2-anilino-2-oxoethyl)-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

methyl 2-[5-(2-anilino-2-oxoethyl)-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 2892525) has the molecular formula C15H17N3O4S and a molecular weight of 335.38 g/mol. Its IUPAC name is methyl 2-[5-(2-anilino-2-oxoethyl)-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(2-anilino-2-oxoethyl)-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
PubChem CID2892525
Molecular FormulaC15H17N3O4S
Molecular Weight335.38 g/mol
Exact Mass335.09
IUPAC Namemethyl 2-[5-(2-anilino-2-oxoethyl)-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=S)N(C)C(=O)C1CC(=O)Nc1ccccc1
InChIInChI=1S/C15H17N3O4S/c1-17-14(21)11(18(15(17)23)9-13(20)22-2)8-12(19)16-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,16,19)
InChIKeySTBGDOHMANXPQI-UHFFFAOYSA-N
XLogP0.62
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(2-anilino-2-oxoethyl)-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[5-(2-anilino-2-oxoethyl)-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 2892525) is methyl 2-[5-(2-anilino-2-oxoethyl)-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-(2-anilino-2-oxoethyl)-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-(2-anilino-2-oxoethyl)-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is COC(=O)CN1C(=S)N(C)C(=O)C1CC(=O)Nc1ccccc1.
What is the InChIKey of methyl 2-[5-(2-anilino-2-oxoethyl)-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The InChIKey is STBGDOHMANXPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-17-14(21)11(18(15(17)23)9-13(20)22-2)8-12(19)16-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,16,19).
What are the key properties of methyl 2-[5-(2-anilino-2-oxoethyl)-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
methyl 2-[5-(2-anilino-2-oxoethyl)-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 335.38 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(2-anilino-2-oxoethyl)-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 2892525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).