2-[(4S)-2,5-dioxo-1-thiophen-3-ylimidazolidin-4-yl]acetic acid

C9H8N2O4S — CID 102323019

IUPAC2-[(4S)-2,5-dioxo-1-thiophen-3-ylimidazolidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1NC(=O)N(c2ccsc2)C1=O
InChIInChI=1S/C9H8N2O4S/c12-7(13)3-6-8(14)11(9(15)10-6)5-1-2-16-4-5/h1-2,4,6H,3H2,(H,10,15)(H,12,13)/t6-/m0/s1
InChIKeyBNEWGYPSFUXAJJ-LURJTMIESA-N
MW240.24 g/mol
LogP0.65
Rot. Bonds3

About 2-[(4S)-2,5-dioxo-1-thiophen-3-ylimidazolidin-4-yl]acetic acid

2-[(4S)-2,5-dioxo-1-thiophen-3-ylimidazolidin-4-yl]acetic acid (PubChem CID 102323019) has the molecular formula C9H8N2O4S and a molecular weight of 240.24 g/mol. Its IUPAC name is 2-[(4S)-2,5-dioxo-1-thiophen-3-ylimidazolidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-2,5-dioxo-1-thiophen-3-ylimidazolidin-4-yl]acetic acid
PubChem CID102323019
Molecular FormulaC9H8N2O4S
Molecular Weight240.24 g/mol
Exact Mass240.02
IUPAC Name2-[(4S)-2,5-dioxo-1-thiophen-3-ylimidazolidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1NC(=O)N(c2ccsc2)C1=O
InChIInChI=1S/C9H8N2O4S/c12-7(13)3-6-8(14)11(9(15)10-6)5-1-2-16-4-5/h1-2,4,6H,3H2,(H,10,15)(H,12,13)/t6-/m0/s1
InChIKeyBNEWGYPSFUXAJJ-LURJTMIESA-N
XLogP0.65
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2,5-dioxo-1-thiophen-3-ylimidazolidin-4-yl]acetic acid?
The IUPAC name of 2-[(4S)-2,5-dioxo-1-thiophen-3-ylimidazolidin-4-yl]acetic acid (CID 102323019) is 2-[(4S)-2,5-dioxo-1-thiophen-3-ylimidazolidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-2,5-dioxo-1-thiophen-3-ylimidazolidin-4-yl]acetic acid?
The canonical SMILES for 2-[(4S)-2,5-dioxo-1-thiophen-3-ylimidazolidin-4-yl]acetic acid is O=C(O)C[C@@H]1NC(=O)N(c2ccsc2)C1=O.
What is the InChIKey of 2-[(4S)-2,5-dioxo-1-thiophen-3-ylimidazolidin-4-yl]acetic acid?
The InChIKey is BNEWGYPSFUXAJJ-LURJTMIESA-N. The full InChI is InChI=1S/C9H8N2O4S/c12-7(13)3-6-8(14)11(9(15)10-6)5-1-2-16-4-5/h1-2,4,6H,3H2,(H,10,15)(H,12,13)/t6-/m0/s1.
What are the key properties of 2-[(4S)-2,5-dioxo-1-thiophen-3-ylimidazolidin-4-yl]acetic acid?
2-[(4S)-2,5-dioxo-1-thiophen-3-ylimidazolidin-4-yl]acetic acid has a molecular weight of 240.24 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2,5-dioxo-1-thiophen-3-ylimidazolidin-4-yl]acetic acid is sourced from PubChem (CID 102323019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).