3-(1,2-oxazol-3-yl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde

C7H5N3O2S — CID 96622827

IUPAC3-(1,2-oxazol-3-yl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde
SMILESO=Cc1c[nH]c(=S)n1-c1ccon1
InChIInChI=1S/C7H5N3O2S/c11-4-5-3-8-7(13)10(5)6-1-2-12-9-6/h1-4H,(H,8,13)
InChIKeyGNYKTMDEEQNVJB-UHFFFAOYSA-N
MW195.20 g/mol
LogP1.34
Rot. Bonds2

About 3-(1,2-oxazol-3-yl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde

3-(1,2-oxazol-3-yl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde (PubChem CID 96622827) has the molecular formula C7H5N3O2S and a molecular weight of 195.20 g/mol. Its IUPAC name is 3-(1,2-oxazol-3-yl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(1,2-oxazol-3-yl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde
PubChem CID96622827
Molecular FormulaC7H5N3O2S
Molecular Weight195.20 g/mol
Exact Mass195.01
IUPAC Name3-(1,2-oxazol-3-yl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde
SMILESO=Cc1c[nH]c(=S)n1-c1ccon1
InChIInChI=1S/C7H5N3O2S/c11-4-5-3-8-7(13)10(5)6-1-2-12-9-6/h1-4H,(H,8,13)
InChIKeyGNYKTMDEEQNVJB-UHFFFAOYSA-N
XLogP1.34
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.20
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-oxazol-3-yl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
The IUPAC name of 3-(1,2-oxazol-3-yl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde (CID 96622827) is 3-(1,2-oxazol-3-yl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde.
What is the SMILES notation for 3-(1,2-oxazol-3-yl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
The canonical SMILES for 3-(1,2-oxazol-3-yl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde is O=Cc1c[nH]c(=S)n1-c1ccon1.
What is the InChIKey of 3-(1,2-oxazol-3-yl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
The InChIKey is GNYKTMDEEQNVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2S/c11-4-5-3-8-7(13)10(5)6-1-2-12-9-6/h1-4H,(H,8,13).
What are the key properties of 3-(1,2-oxazol-3-yl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
3-(1,2-oxazol-3-yl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde has a molecular weight of 195.20 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-oxazol-3-yl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde is sourced from PubChem (CID 96622827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).