(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C10H7N3O4S — CID 5334028

IUPAC(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C10H7N3O4S/c14-8-2-1-6(13(16)17)3-5(8)4-7-9(15)12-10(18)11-7/h1-4,14H,(H2,11,12,15,18)/b7-4+
InChIKeyQYOAAZHZUKLPFB-QPJJXVBHSA-N
MW265.25 g/mol
LogP0.65
Rot. Bonds2

About (5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 5334028) has the molecular formula C10H7N3O4S and a molecular weight of 265.25 g/mol. Its IUPAC name is (5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID5334028
Molecular FormulaC10H7N3O4S
Molecular Weight265.25 g/mol
Exact Mass265.02
IUPAC Name(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C10H7N3O4S/c14-8-2-1-6(13(16)17)3-5(8)4-7-9(15)12-10(18)11-7/h1-4,14H,(H2,11,12,15,18)/b7-4+
InChIKeyQYOAAZHZUKLPFB-QPJJXVBHSA-N
XLogP0.65
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 50.65
H-Bond Donors ≤ 53
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

(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6871953
(5E)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 7744764
5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3752635
(5E)-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5463400
5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3475304
5-[[5-(4-hydroxy-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4597804
(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 86206726
(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one
CID 66488757
3-amino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4757751
(5Z)-3-amino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6202465
5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 676834
(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120188

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 5334028) is (5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is O=C1NC(=S)N/C1=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of (5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is QYOAAZHZUKLPFB-QPJJXVBHSA-N. The full InChI is InChI=1S/C10H7N3O4S/c14-8-2-1-6(13(16)17)3-5(8)4-7-9(15)12-10(18)11-7/h1-4,14H,(H2,11,12,15,18)/b7-4+.
What are the key properties of (5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 265.25 g/mol, XLogP of 0.65, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 5334028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).