2-[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid

C12H12N2O3S — CID 3033218

IUPAC2-[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid
SMILESCc1ccc(N2C(=O)C(CC(=O)O)NC2=S)cc1
InChIInChI=1S/C12H12N2O3S/c1-7-2-4-8(5-3-7)14-11(17)9(6-10(15)16)13-12(14)18/h2-5,9H,6H2,1H3,(H,13,18)(H,15,16)
InChIKeyJTASFFQDTUTKDK-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.06
Rot. Bonds3

About 2-[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid

2-[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid (PubChem CID 3033218) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid
PubChem CID3033218
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name2-[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid
SMILESCc1ccc(N2C(=O)C(CC(=O)O)NC2=S)cc1
InChIInChI=1S/C12H12N2O3S/c1-7-2-4-8(5-3-7)14-11(17)9(6-10(15)16)13-12(14)18/h2-5,9H,6H2,1H3,(H,13,18)(H,15,16)
InChIKeyJTASFFQDTUTKDK-UHFFFAOYSA-N
XLogP1.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid
CID 43624651
3-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid
CID 4275804
2-[(4S)-5-oxo-1-propan-2-yl-2-sulfanylideneimidazolidin-4-yl]acetic acid
CID 124676638
2-[(4R)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid
CID 124676635
3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanamide
CID 3034583
2-[(4R)-5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-yl]acetic acid
CID 124676639
2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)ethylsulfanylformic acid
CID 58811297
3-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate
CID 4275803
5-benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 4130906
2-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]acetic acid
CID 115039420
5-(2-hydroxyethylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 101013104
2-[(4R)-1-(2-methoxyethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid
CID 124676645

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid (CID 3033218) is 2-[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid is Cc1ccc(N2C(=O)C(CC(=O)O)NC2=S)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid?
The InChIKey is JTASFFQDTUTKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-7-2-4-8(5-3-7)14-11(17)9(6-10(15)16)13-12(14)18/h2-5,9H,6H2,1H3,(H,13,18)(H,15,16).
What are the key properties of 2-[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid?
2-[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid has a molecular weight of 264.31 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid is sourced from PubChem (CID 3033218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).