[2-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 4-fluorobenzenesulfonate

C17H13FN2O5S2 — CID 50871583

IUPAC[2-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCOc1cc(/C=C2/NC(=S)NC2=O)ccc1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H13FN2O5S2/c1-24-15-9-10(8-13-16(21)20-17(26)19-13)2-7-14(15)25-27(22,23)12-5-3-11(18)4-6-12/h2-9H,1H3,(H2,19,20,21,26)/b13-8+
InChIKeyISKSKBTXOUBLGJ-MDWZMJQESA-N
MW408.43 g/mol
LogP1.95
Rot. Bonds5

About [2-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 4-fluorobenzenesulfonate

[2-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 50871583) has the molecular formula C17H13FN2O5S2 and a molecular weight of 408.43 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID50871583
Molecular FormulaC17H13FN2O5S2
Molecular Weight408.43 g/mol
Exact Mass408.02
IUPAC Name[2-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCOc1cc(/C=C2/NC(=S)NC2=O)ccc1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H13FN2O5S2/c1-24-15-9-10(8-13-16(21)20-17(26)19-13)2-7-14(15)25-27(22,23)12-5-3-11(18)4-6-12/h2-9H,1H3,(H2,19,20,21,26)/b13-8+
InChIKeyISKSKBTXOUBLGJ-MDWZMJQESA-N
XLogP1.95
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 717415
[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate
CID 2267364
[2-methoxy-4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 2287318
5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3977168
(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 727334
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5335957
(5E)-5-[(4-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 676676
(5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 825429
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 2189796
5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2864489
5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3590203
5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2891414

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [2-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 4-fluorobenzenesulfonate (CID 50871583) is [2-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [2-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 4-fluorobenzenesulfonate is COc1cc(/C=C2/NC(=S)NC2=O)ccc1OS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [2-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is ISKSKBTXOUBLGJ-MDWZMJQESA-N. The full InChI is InChI=1S/C17H13FN2O5S2/c1-24-15-9-10(8-13-16(21)20-17(26)19-13)2-7-14(15)25-27(22,23)12-5-3-11(18)4-6-12/h2-9H,1H3,(H2,19,20,21,26)/b13-8+.
What are the key properties of [2-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 4-fluorobenzenesulfonate?
[2-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 408.43 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 50871583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).