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

C12H10N2O3S — CID 87468954

IUPAC(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)NC1=S
InChIInChI=1S/C12H10N2O3S/c1-14-11(15)8(13-12(14)18)4-7-2-3-9-10(5-7)17-6-16-9/h2-5H,6H2,1H3,(H,13,18)/b8-4+
InChIKeyQWLKHOHMJAVPDG-XBXARRHUSA-N
MW262.29 g/mol
LogP1.10
Rot. Bonds1

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

(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 87468954) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID87468954
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)NC1=S
InChIInChI=1S/C12H10N2O3S/c1-14-11(15)8(13-12(14)18)4-7-2-3-9-10(5-7)17-6-16-9/h2-5H,6H2,1H3,(H,13,18)/b8-4+
InChIKeyQWLKHOHMJAVPDG-XBXARRHUSA-N
XLogP1.10
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-sulfanylideneimidazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-5-[[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 19288047
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 5427016
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-ethylimino-3-methylimidazolidin-4-one
CID 135907689
(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6957475
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-benzyl-2-sulfanylideneimidazolidin-4-one
CID 10980664
5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 839150
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 745585
(5Z)-3-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 98630929
5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-1,3-diazinane-2,4,6-trione
CID 703523
5-(1,3-benzodioxol-5-ylmethylidene)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 1474801
(5E)-5-[(4-bromophenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 17125804
5-[(3-chlorophenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 71318776

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-sulfanylideneimidazolidin-4-one (CID 87468954) is (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-sulfanylideneimidazolidin-4-one is CN1C(=O)/C(=C\c2ccc3c(c2)OCO3)NC1=S.
What is the InChIKey of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is QWLKHOHMJAVPDG-XBXARRHUSA-N. The full InChI is InChI=1S/C12H10N2O3S/c1-14-11(15)8(13-12(14)18)4-7-2-3-9-10(5-7)17-6-16-9/h2-5H,6H2,1H3,(H,13,18)/b8-4+.
What are the key properties of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-sulfanylideneimidazolidin-4-one?
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 262.29 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 87468954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).