(5Z)-5-[[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C14H8BrN3O4S — CID 2255554

IUPAC(5Z)-5-[[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Br)o1
InChIInChI=1S/C14H8BrN3O4S/c15-10-3-1-7(18(20)21)5-9(10)12-4-2-8(22-12)6-11-13(19)17-14(23)16-11/h1-6H,(H2,16,17,19,23)/b11-6-
InChIKeyOGWSWQDWZVYLJT-WDZFZDKYSA-N
MW394.21 g/mol
LogP2.96
Rot. Bonds3

About (5Z)-5-[[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 2255554) has the molecular formula C14H8BrN3O4S and a molecular weight of 394.21 g/mol. Its IUPAC name is (5Z)-5-[[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID2255554
Molecular FormulaC14H8BrN3O4S
Molecular Weight394.21 g/mol
Exact Mass392.94
IUPAC Name(5Z)-5-[[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Br)o1
InChIInChI=1S/C14H8BrN3O4S/c15-10-3-1-7(18(20)21)5-9(10)12-4-2-8(22-12)6-11-13(19)17-14(23)16-11/h1-6H,(H2,16,17,19,23)/b11-6-
InChIKeyOGWSWQDWZVYLJT-WDZFZDKYSA-N
XLogP2.96
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 52.96
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-{[5-(4-Methyl-3-nitrophenyl)-2-furyl]methylene}-2,4-imidazolidinedione
CID 674860
5-[(5-{4-Nitrophenyl}-2-furyl)methylene]-2-thioxo-4-imidazolidinone
CID 5718019
5-{[5-(2,6-Dibromo-4-nitrophenyl)-2-furyl]methylene}-2-thioxo-4-imidazolidinone
CID 5725431
5-[(5-{2-Chloro-5-nitrophenyl}-2-furyl)methylene]-2-thioxo-4-imidazolidinone
CID 696249
(5Z)-5-[[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 118712046
(5Z)-5-{[5-(2-Methyl-4-nitrophenyl)furan-2-YL]methylidene}-2-sulfanylideneimidazolidin-4-one
CID 681758
(5E)-5-{[5-(3-nitrophenyl)furan-2-yl]methylidene}-2-thioxoimidazolidin-4-one
CID 696244
(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 869293
(5Z)-5-{[5-(3-Nitrophenyl)furan-2-YL]methylidene}-2-sulfanylideneimidazolidin-4-one
CID 2018091
(5Z)-5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2262890
(5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 24458381
(5E)-5-{[5-(2-Methyl-5-nitrophenyl)furan-2-YL]methylidene}-2-sulfanylideneimidazolidin-4-one
CID 821499

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 2255554) is (5Z)-5-[[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is O=C1NC(=S)N/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Br)o1.
What is the InChIKey of (5Z)-5-[[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is OGWSWQDWZVYLJT-WDZFZDKYSA-N. The full InChI is InChI=1S/C14H8BrN3O4S/c15-10-3-1-7(18(20)21)5-9(10)12-4-2-8(22-12)6-11-13(19)17-14(23)16-11/h1-6H,(H2,16,17,19,23)/b11-6-.
What are the key properties of (5Z)-5-[[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 394.21 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2255554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).