(5E)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one

C13H14N2O2S2 — CID 838592

IUPAC(5E)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
SMILESO=C1/C(=C\c2cccs2)NC(=S)N1C[C@H]1CCCO1
InChIInChI=1S/C13H14N2O2S2/c16-12-11(7-10-4-2-6-19-10)14-13(18)15(12)8-9-3-1-5-17-9/h2,4,6-7,9H,1,3,5,8H2,(H,14,18)/b11-7+/t9-/m1/s1
InChIKeyWGRUDLMJAOQKFZ-MXFUOJGSSA-N
MW294.40 g/mol
LogP1.98
Rot. Bonds3

About (5E)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one

(5E)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one (PubChem CID 838592) has the molecular formula C13H14N2O2S2 and a molecular weight of 294.40 g/mol. Its IUPAC name is (5E)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
PubChem CID838592
Molecular FormulaC13H14N2O2S2
Molecular Weight294.40 g/mol
Exact Mass294.05
IUPAC Name(5E)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
SMILESO=C1/C(=C\c2cccs2)NC(=S)N1C[C@H]1CCCO1
InChIInChI=1S/C13H14N2O2S2/c16-12-11(7-10-4-2-6-19-10)14-13(18)15(12)8-9-3-1-5-17-9/h2,4,6-7,9H,1,3,5,8H2,(H,14,18)/b11-7+/t9-/m1/s1
InChIKeyWGRUDLMJAOQKFZ-MXFUOJGSSA-N
XLogP1.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.98
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'}

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Related Compounds

(2E)-N-[(tetrahydrofuran-2-ylmethyl)carbamothioyl]-3-(thiophen-2-yl)prop-2-enamide
CID 5815255
3-(4-Morpholinylmethyl)-5-(2-thienylmethylene)-2-thioxo-4-imidazolidinone
CID 5469471
(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-(tetrahydrofuran-2-ylmethyl)-2-thioxoimidazolidin-4-one
CID 6532253
5-[(5-Methyl-2-thienyl)methylene]-3-(tetrahydro-2-furanylmethyl)-2-thioxo-4-imidazolidinone
CID 6532262
(5Z)-3-(2-methoxyethyl)-2-methylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
CID 123159673
ethyl 2-[(4Z)-2-methylidene-5-oxo-4-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate
CID 123728499
(5E)-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
CID 838594
(E)-N-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 922862
(E)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 922864
(5Z)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
CID 1798378
(5Z)-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
CID 1798381
(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 2166233

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one?
The IUPAC name of (5E)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one (CID 838592) is (5E)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one.
What is the SMILES notation for (5E)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one?
The canonical SMILES for (5E)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one is O=C1/C(=C\c2cccs2)NC(=S)N1C[C@H]1CCCO1.
What is the InChIKey of (5E)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one?
The InChIKey is WGRUDLMJAOQKFZ-MXFUOJGSSA-N. The full InChI is InChI=1S/C13H14N2O2S2/c16-12-11(7-10-4-2-6-19-10)14-13(18)15(12)8-9-3-1-5-17-9/h2,4,6-7,9H,1,3,5,8H2,(H,14,18)/b11-7+/t9-/m1/s1.
What are the key properties of (5E)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one?
(5E)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one has a molecular weight of 294.40 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one is sourced from PubChem (CID 838592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).