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

C11H8N2O3S — CID 745585

IUPAC(5Z)-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-CLTKARDFSA-N
MW248.26 g/mol
LogP0.76
Rot. Bonds1

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

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one (PubChem CID 745585) has the molecular formula C11H8N2O3S and a molecular weight of 248.26 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
PubChem CID745585
Molecular FormulaC11H8N2O3S
Molecular Weight248.26 g/mol
Exact Mass248.03
IUPAC Name(5Z)-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-CLTKARDFSA-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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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)imidazolidine-2,4-dione
CID 4298348
5-[[4-(1,3-benzodioxol-5-yl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 25067968
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 87468954
5-(1,3-benzodioxol-5-ylmethylidene)-1,2-bis(sulfanylidene)-1,3-thiazolidin-4-one
CID 142671335
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 5427016
4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzaldehyde
CID 2246952
4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzaldehyde
CID 744527
5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2829176
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-benzyl-2-sulfanylideneimidazolidin-4-one
CID 10980664
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 717415
5-[(3-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2859210
(5E)-5-[(3-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 867623

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one (CID 745585) is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-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 (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is PKAJHHBFVYAMMP-CLTKARDFSA-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 (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
(5Z)-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 (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 745585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).