(5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C15H11N3O4S — CID 821499

IUPAC(5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/NC(=S)NC2=O)o1
InChIInChI=1S/C15H11N3O4S/c1-8-2-3-9(18(20)21)6-11(8)13-5-4-10(22-13)7-12-14(19)17-15(23)16-12/h2-7H,1H3,(H2,16,17,19,23)/b12-7+
InChIKeyGDHMTIBCNUZSPI-KPKJPENVSA-N
MW329.34 g/mol
LogP2.51
Rot. Bonds3

About (5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 821499) has the molecular formula C15H11N3O4S and a molecular weight of 329.34 g/mol. Its IUPAC name is (5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID821499
Molecular FormulaC15H11N3O4S
Molecular Weight329.34 g/mol
Exact Mass329.05
IUPAC Name(5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/NC(=S)NC2=O)o1
InChIInChI=1S/C15H11N3O4S/c1-8-2-3-9(18(20)21)6-11(8)13-5-4-10(22-13)7-12-14(19)17-15(23)16-12/h2-7H,1H3,(H2,16,17,19,23)/b12-7+
InChIKeyGDHMTIBCNUZSPI-KPKJPENVSA-N
XLogP2.51
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 52.51
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-(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-Chloro-5-nitrophenyl}-2-furyl)methylene]-2-thioxo-4-imidazolidinone
CID 696249
5-{[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene}-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 1336469
5-[5-(2-Methyl-5-nitro-phenyl)-furan-2-ylmethylene]-2-thioxo-dihydro-pyrimidine-
CID 1138120
5-[[5-(2-Methyl-3-nitro-phenyl)-2-furyl]methylene]-2-thioxo-hexahydropyrimidine-4,6-dione
CID 44583669
(5E)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione
CID 697073
5-[[5-(2,5-Dimethyl-3-nitro-phenyl)-2-furyl]methylene]-2-thioxo-hexahydropyrimidine-4,6-dione
CID 1243536
(5E)-5-{[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene}-1,3-thiazolidine-2,4-dione
CID 1269438

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 821499) is (5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/NC(=S)NC2=O)o1.
What is the InChIKey of (5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is GDHMTIBCNUZSPI-KPKJPENVSA-N. The full InChI is InChI=1S/C15H11N3O4S/c1-8-2-3-9(18(20)21)6-11(8)13-5-4-10(22-13)7-12-14(19)17-15(23)16-12/h2-7H,1H3,(H2,16,17,19,23)/b12-7+.
What are the key properties of (5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 329.34 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 821499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).