[2-methoxy-4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate

C17H13N3O7S2 — CID 2287318

IUPAC[2-methoxy-4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
SMILESCOc1cc(/C=C2\NC(=S)NC2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H13N3O7S2/c1-26-14-9-10(8-11-16(21)19-17(28)18-11)6-7-13(14)27-29(24,25)15-5-3-2-4-12(15)20(22)23/h2-9H,1H3,(H2,18,19,21,28)/b11-8-
InChIKeyKVXWSZAFQMAXRK-FLIBITNWSA-N
MW435.44 g/mol
LogP1.72
Rot. Bonds6

About [2-methoxy-4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate

[2-methoxy-4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate (PubChem CID 2287318) has the molecular formula C17H13N3O7S2 and a molecular weight of 435.44 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
PubChem CID2287318
Molecular FormulaC17H13N3O7S2
Molecular Weight435.44 g/mol
Exact Mass435.02
IUPAC Name[2-methoxy-4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
SMILESCOc1cc(/C=C2\NC(=S)NC2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H13N3O7S2/c1-26-14-9-10(8-11-16(21)19-17(28)18-11)6-7-13(14)27-29(24,25)15-5-3-2-4-12(15)20(22)23/h2-9H,1H3,(H2,18,19,21,28)/b11-8-
InChIKeyKVXWSZAFQMAXRK-FLIBITNWSA-N
XLogP1.72
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 825429
[2-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 4-fluorobenzenesulfonate
CID 50871583
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 717415
[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
CID 2272404
[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
CID 137118949
[2-methoxy-4-[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 2272447
[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
CID 73403755
[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
CID 50871602
[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate
CID 2267364
[2-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 4-nitrobenzoate
CID 124544780
[2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 2891035
5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4521323

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate?
The IUPAC name of [2-methoxy-4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate (CID 2287318) is [2-methoxy-4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate?
The canonical SMILES for [2-methoxy-4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate is COc1cc(/C=C2\NC(=S)NC2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-methoxy-4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate?
The InChIKey is KVXWSZAFQMAXRK-FLIBITNWSA-N. The full InChI is InChI=1S/C17H13N3O7S2/c1-26-14-9-10(8-11-16(21)19-17(28)18-11)6-7-13(14)27-29(24,25)15-5-3-2-4-12(15)20(22)23/h2-9H,1H3,(H2,18,19,21,28)/b11-8-.
What are the key properties of [2-methoxy-4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate?
[2-methoxy-4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate has a molecular weight of 435.44 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate is sourced from PubChem (CID 2287318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).