(5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C11H9N3O4S — CID 825429

IUPAC(5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2\NC(=S)NC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9N3O4S/c1-18-9-3-2-6(5-8(9)14(16)17)4-7-10(15)13-11(19)12-7/h2-5H,1H3,(H2,12,13,15,19)/b7-4-
InChIKeyYBPLVURJBZPCRA-DAXSKMNVSA-N
MW279.28 g/mol
LogP0.95
Rot. Bonds3

About (5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 825429) has the molecular formula C11H9N3O4S and a molecular weight of 279.28 g/mol. Its IUPAC name is (5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID825429
Molecular FormulaC11H9N3O4S
Molecular Weight279.28 g/mol
Exact Mass279.03
IUPAC Name(5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2\NC(=S)NC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9N3O4S/c1-18-9-3-2-6(5-8(9)14(16)17)4-7-10(15)13-11(19)12-7/h2-5H,1H3,(H2,12,13,15,19)/b7-4-
InChIKeyYBPLVURJBZPCRA-DAXSKMNVSA-N
XLogP0.95
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4521323
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 717415
[2-methoxy-4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 2287318
(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 727334
(5E)-5-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6114447
[2-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 4-nitrobenzoate
CID 124544780
5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4580566
5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3977168
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5335957
[2-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 4-fluorobenzenesulfonate
CID 50871583
4-methoxy-3-nitrobenzaldehyde
CID 700608
5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2864489

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 825429) is (5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is COc1ccc(/C=C2\NC(=S)NC2=O)cc1[N+](=O)[O-].
What is the InChIKey of (5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is YBPLVURJBZPCRA-DAXSKMNVSA-N. The full InChI is InChI=1S/C11H9N3O4S/c1-18-9-3-2-6(5-8(9)14(16)17)4-7-10(15)13-11(19)12-7/h2-5H,1H3,(H2,12,13,15,19)/b7-4-.
What are the key properties of (5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 279.28 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 825429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).