(5Z)-5-[(2,5-dihydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one

C12H12N2O3S — CID 163416632

IUPAC(5Z)-5-[(2,5-dihydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)/C(=C/c2cc(O)ccc2O)N(C)C1=S
InChIInChI=1S/C12H12N2O3S/c1-13-9(11(17)14(2)12(13)18)6-7-5-8(15)3-4-10(7)16/h3-6,15-16H,1-2H3/b9-6-
InChIKeyAEYSVSUBSPVYLS-TWGQIWQCSA-N
MW264.31 g/mol
LogP1.13
Rot. Bonds1

About (5Z)-5-[(2,5-dihydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(2,5-dihydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 163416632) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is (5Z)-5-[(2,5-dihydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2,5-dihydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID163416632
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name(5Z)-5-[(2,5-dihydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)/C(=C/c2cc(O)ccc2O)N(C)C1=S
InChIInChI=1S/C12H12N2O3S/c1-13-9(11(17)14(2)12(13)18)6-7-5-8(15)3-4-10(7)16/h3-6,15-16H,1-2H3/b9-6-
InChIKeyAEYSVSUBSPVYLS-TWGQIWQCSA-N
XLogP1.13
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[[3-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1025793
(5Z)-1,3-dimethyl-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
CID 126054282
(5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 839169
(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1291818
(5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 897607
(5Z)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 2179405
(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126056364
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126037191
(5Z)-1,3-dimethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 897590
(5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1003882
(5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 900430
(5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126035803

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2,5-dihydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(2,5-dihydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one (CID 163416632) is (5Z)-5-[(2,5-dihydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2,5-dihydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2,5-dihydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one is CN1C(=O)/C(=C/c2cc(O)ccc2O)N(C)C1=S.
What is the InChIKey of (5Z)-5-[(2,5-dihydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is AEYSVSUBSPVYLS-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-13-9(11(17)14(2)12(13)18)6-7-5-8(15)3-4-10(7)16/h3-6,15-16H,1-2H3/b9-6-.
What are the key properties of (5Z)-5-[(2,5-dihydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(2,5-dihydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 264.31 g/mol, XLogP of 1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2,5-dihydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 163416632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).