2-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetic acid

C8H10N2O3S — CID 43186533

IUPAC2-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetic acid
SMILESO=C(O)CN1C(=O)C2CCCN2C1=S
InChIInChI=1S/C8H10N2O3S/c11-6(12)4-10-7(13)5-2-1-3-9(5)8(10)14/h5H,1-4H2,(H,11,12)
InChIKeyXAAJRNMNHOVLBD-UHFFFAOYSA-N
MW214.25 g/mol
LogP-0.34
Rot. Bonds2

About 2-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetic acid

2-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetic acid (PubChem CID 43186533) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is 2-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetic acid
PubChem CID43186533
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Name2-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetic acid
SMILESO=C(O)CN1C(=O)C2CCCN2C1=S
InChIInChI=1S/C8H10N2O3S/c11-6(12)4-10-7(13)5-2-1-3-9(5)8(10)14/h5H,1-4H2,(H,11,12)
InChIKeyXAAJRNMNHOVLBD-UHFFFAOYSA-N
XLogP-0.34
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
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-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetic acid?
The IUPAC name of 2-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetic acid (CID 43186533) is 2-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetic acid.
What is the SMILES notation for 2-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetic acid?
The canonical SMILES for 2-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetic acid is O=C(O)CN1C(=O)C2CCCN2C1=S.
What is the InChIKey of 2-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetic acid?
The InChIKey is XAAJRNMNHOVLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c11-6(12)4-10-7(13)5-2-1-3-9(5)8(10)14/h5H,1-4H2,(H,11,12).
What are the key properties of 2-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetic acid?
2-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetic acid has a molecular weight of 214.25 g/mol, XLogP of -0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetic acid is sourced from PubChem (CID 43186533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).