2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate

C5H2N2O4S-2 — CID 23172621

IUPAC2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate
SMILESO=C([O-])c1[nH]c(=S)[nH]c1C(=O)[O-]
InChIInChI=1S/C5H4N2O4S/c8-3(9)1-2(4(10)11)7-5(12)6-1/h(H,8,9)(H,10,11)(H2,6,7,12)/p-2
InChIKeyLKCIFJOJYSIJOQ-UHFFFAOYSA-L
MW186.15 g/mol
LogP-2.20
Rot. Bonds2

About 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate

2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate (PubChem CID 23172621) has the molecular formula C5H2N2O4S-2 and a molecular weight of 186.15 g/mol. Its IUPAC name is 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate.

Molecular Properties

Compound Name2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate
PubChem CID23172621
Molecular FormulaC5H2N2O4S-2
Molecular Weight186.15 g/mol
Exact Mass185.97
IUPAC Name2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate
SMILESO=C([O-])c1[nH]c(=S)[nH]c1C(=O)[O-]
InChIInChI=1S/C5H4N2O4S/c8-3(9)1-2(4(10)11)7-5(12)6-1/h(H,8,9)(H,10,11)(H2,6,7,12)/p-2
InChIKeyLKCIFJOJYSIJOQ-UHFFFAOYSA-L
XLogP-2.20
TPSA111.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.15
LogP ≤ 5-2.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Sulfanylidene-5-(trifluoromethyl)-1,3-dihydroimidazole-4-carboxylic acid
CID 82394441
2-Sulfanylidene-2,3-dihydro-1H-imidazole-4,5-dicarboxylic acid
CID 14285853

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate?
The IUPAC name of 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate (CID 23172621) is 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate.
What is the SMILES notation for 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate?
The canonical SMILES for 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate is O=C([O-])c1[nH]c(=S)[nH]c1C(=O)[O-].
What is the InChIKey of 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate?
The InChIKey is LKCIFJOJYSIJOQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H4N2O4S/c8-3(9)1-2(4(10)11)7-5(12)6-1/h(H,8,9)(H,10,11)(H2,6,7,12)/p-2.
What are the key properties of 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate?
2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate has a molecular weight of 186.15 g/mol, XLogP of -2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate is sourced from PubChem (CID 23172621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).