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

C14H9N3O4S — CID 2018091

IUPAC(5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C14H9N3O4S/c18-13-11(15-14(22)16-13)7-10-4-5-12(21-10)8-2-1-3-9(6-8)17(19)20/h1-7H,(H2,15,16,18,22)/b11-7-
InChIKeyFRHFXSMLBDTBLY-XFFZJAGNSA-N
MW315.31 g/mol
LogP2.20
Rot. Bonds3

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

(5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 2018091) has the molecular formula C14H9N3O4S and a molecular weight of 315.31 g/mol. Its IUPAC name is (5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID2018091
Molecular FormulaC14H9N3O4S
Molecular Weight315.31 g/mol
Exact Mass315.03
IUPAC Name(5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C14H9N3O4S/c18-13-11(15-14(22)16-13)7-10-4-5-12(21-10)8-2-1-3-9(6-8)17(19)20/h1-7H,(H2,15,16,18,22)/b11-7-
InChIKeyFRHFXSMLBDTBLY-XFFZJAGNSA-N
XLogP2.20
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 52.20
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-(3-Nitro-phenyl)-furan-2-ylmethylene]-thiazolidine-2,4-dione
CID 1576348
5-((5-(3-nitrophenyl)furan-2-yl)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 690397
5-[[5-(2-Nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 691845
5-{[5-(4-nitrophenyl)furan-2-yl]methylidene}-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 698872
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
(5E)-2-imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 155524866
5-[(5-{2-Chloro-5-nitrophenyl}-2-furyl)methylene]-2-thioxo-4-imidazolidinone
CID 696249
2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide
CID 6039355
2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(3-nitrophenyl)-2-furanyl]methylidene]-4-oxo-3-thiazolidinyl]-N-propylacetamide
CID 44825358
(Z)-5-((5-(2-nitrophenyl)furan-2-yl)methylene)-2-thioxothiazolidin-4-one
CID 2261810

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 2018091) is (5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is O=C1NC(=S)N/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of (5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is FRHFXSMLBDTBLY-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H9N3O4S/c18-13-11(15-14(22)16-13)7-10-4-5-12(21-10)8-2-1-3-9(6-8)17(19)20/h1-7H,(H2,15,16,18,22)/b11-7-.
What are the key properties of (5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 315.31 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2018091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).