5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C10H6BrN3O4S — CID 3752635

IUPAC5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)NC1=Cc1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C10H6BrN3O4S/c11-6-3-5(14(17)18)1-4(8(6)15)2-7-9(16)13-10(19)12-7/h1-3,15H,(H2,12,13,16,19)
InChIKeyPAQBQVOELAAZJF-UHFFFAOYSA-N
MW344.15 g/mol
LogP1.41
Rot. Bonds2

About 5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 3752635) has the molecular formula C10H6BrN3O4S and a molecular weight of 344.15 g/mol. Its IUPAC name is 5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID3752635
Molecular FormulaC10H6BrN3O4S
Molecular Weight344.15 g/mol
Exact Mass342.93
IUPAC Name5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)NC1=Cc1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C10H6BrN3O4S/c11-6-3-5(14(17)18)1-4(8(6)15)2-7-9(16)13-10(19)12-7/h1-3,15H,(H2,12,13,16,19)
InChIKeyPAQBQVOELAAZJF-UHFFFAOYSA-N
XLogP1.41
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 51.41
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-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5334028
(5E)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 126243745
(5E)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124680507
5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3475304
(5E)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 7744764
5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2880632
5-[(3-bromo-2-hydroxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50885292
5-[[5-(2,6-dibromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1105595
(5Z)-2-amino-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one
CID 2243818
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 872597
2-bromo-4-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 137076581

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 3752635) is 5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is O=C1NC(=S)NC1=Cc1cc([N+](=O)[O-])cc(Br)c1O.
What is the InChIKey of 5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is PAQBQVOELAAZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrN3O4S/c11-6-3-5(14(17)18)1-4(8(6)15)2-7-9(16)13-10(19)12-7/h1-3,15H,(H2,12,13,16,19).
What are the key properties of 5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 344.15 g/mol, XLogP of 1.41, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 3752635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).