2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetic acid

C11H10N2O3S — CID 2871997

IUPAC2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetic acid
SMILESO=C(O)CC1NC(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C11H10N2O3S/c14-9(15)6-8-10(16)13(11(17)12-8)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,17)(H,14,15)
InChIKeyNFUCNAREVSTFNC-UHFFFAOYSA-N
MW250.28 g/mol
LogP0.75
Rot. Bonds3

About 2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetic acid

2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetic acid (PubChem CID 2871997) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is 2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetic acid
PubChem CID2871997
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetic acid
SMILESO=C(O)CC1NC(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C11H10N2O3S/c14-9(15)6-8-10(16)13(11(17)12-8)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,17)(H,14,15)
InChIKeyNFUCNAREVSTFNC-UHFFFAOYSA-N
XLogP0.75
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetic acid?
The IUPAC name of 2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetic acid (CID 2871997) is 2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetic acid.
What is the SMILES notation for 2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetic acid?
The canonical SMILES for 2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetic acid is O=C(O)CC1NC(=S)N(c2ccccc2)C1=O.
What is the InChIKey of 2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetic acid?
The InChIKey is NFUCNAREVSTFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S/c14-9(15)6-8-10(16)13(11(17)12-8)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,17)(H,14,15).
What are the key properties of 2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetic acid?
2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetic acid has a molecular weight of 250.28 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetic acid is sourced from PubChem (CID 2871997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).