(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one

C11H8N2O3S — CID 745583

IUPAC(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C11H8N2O3S/c14-10-7(12-11(17)13-10)3-6-1-2-8-9(4-6)16-5-15-8/h1-4H,5H2,(H2,12,13,14,17)/b7-3+
InChIKeyPKAJHHBFVYAMMP-XVNBXDOJSA-N
MW248.26 g/mol
LogP0.76
Rot. Bonds1

About (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one

(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one (PubChem CID 745583) has the molecular formula C11H8N2O3S and a molecular weight of 248.26 g/mol. Its IUPAC name is (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
PubChem CID745583
Molecular FormulaC11H8N2O3S
Molecular Weight248.26 g/mol
Exact Mass248.03
IUPAC Name(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C11H8N2O3S/c14-10-7(12-11(17)13-10)3-6-1-2-8-9(4-6)16-5-15-8/h1-4H,5H2,(H2,12,13,14,17)/b7-3+
InChIKeyPKAJHHBFVYAMMP-XVNBXDOJSA-N
XLogP0.76
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one (CID 745583) is (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one is O=C1NC(=S)N/C1=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is PKAJHHBFVYAMMP-XVNBXDOJSA-N. The full InChI is InChI=1S/C11H8N2O3S/c14-10-7(12-11(17)13-10)3-6-1-2-8-9(4-6)16-5-15-8/h1-4H,5H2,(H2,12,13,14,17)/b7-3+.
What are the key properties of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 248.26 g/mol, XLogP of 0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 745583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).