5-(5-methylfuran-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid

C9H8N2O3S — CID 116824065

IUPAC5-(5-methylfuran-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
SMILESCc1ccc(-c2[nH]c(=S)[nH]c2C(=O)O)o1
InChIInChI=1S/C9H8N2O3S/c1-4-2-3-5(14-4)6-7(8(12)13)11-9(15)10-6/h2-3H,1H3,(H,12,13)(H2,10,11,15)
InChIKeyLQEHZRBJALTSJN-UHFFFAOYSA-N
MW224.24 g/mol
LogP2.34
Rot. Bonds2

About 5-(5-methylfuran-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid

5-(5-methylfuran-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid (PubChem CID 116824065) has the molecular formula C9H8N2O3S and a molecular weight of 224.24 g/mol. Its IUPAC name is 5-(5-methylfuran-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(5-methylfuran-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
PubChem CID116824065
Molecular FormulaC9H8N2O3S
Molecular Weight224.24 g/mol
Exact Mass224.03
IUPAC Name5-(5-methylfuran-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
SMILESCc1ccc(-c2[nH]c(=S)[nH]c2C(=O)O)o1
InChIInChI=1S/C9H8N2O3S/c1-4-2-3-5(14-4)6-7(8(12)13)11-9(15)10-6/h2-3H,1H3,(H,12,13)(H2,10,11,15)
InChIKeyLQEHZRBJALTSJN-UHFFFAOYSA-N
XLogP2.34
TPSA82.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 52.34
H-Bond Donors ≤ 53
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 5-(5-methylfuran-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid?
The IUPAC name of 5-(5-methylfuran-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid (CID 116824065) is 5-(5-methylfuran-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid.
What is the SMILES notation for 5-(5-methylfuran-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid?
The canonical SMILES for 5-(5-methylfuran-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid is Cc1ccc(-c2[nH]c(=S)[nH]c2C(=O)O)o1.
What is the InChIKey of 5-(5-methylfuran-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid?
The InChIKey is LQEHZRBJALTSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S/c1-4-2-3-5(14-4)6-7(8(12)13)11-9(15)10-6/h2-3H,1H3,(H,12,13)(H2,10,11,15).
What are the key properties of 5-(5-methylfuran-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid?
5-(5-methylfuran-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid has a molecular weight of 224.24 g/mol, XLogP of 2.34, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylfuran-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid is sourced from PubChem (CID 116824065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).