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

C15H11N3O4S — CID 681758

IUPAC(5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\NC(=S)NC2=O)o1
InChIInChI=1S/C15H11N3O4S/c1-8-6-9(18(20)21)2-4-11(8)13-5-3-10(22-13)7-12-14(19)17-15(23)16-12/h2-7H,1H3,(H2,16,17,19,23)/b12-7-
InChIKeyZAIFRNSFKYGRFI-GHXNOFRVSA-N
MW329.34 g/mol
LogP2.51
Rot. Bonds3

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

(5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 681758) has the molecular formula C15H11N3O4S and a molecular weight of 329.34 g/mol. Its IUPAC name is (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID681758
Molecular FormulaC15H11N3O4S
Molecular Weight329.34 g/mol
Exact Mass329.05
IUPAC Name(5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\NC(=S)NC2=O)o1
InChIInChI=1S/C15H11N3O4S/c1-8-6-9(18(20)21)2-4-11(8)13-5-3-10(22-13)7-12-14(19)17-15(23)16-12/h2-7H,1H3,(H2,16,17,19,23)/b12-7-
InChIKeyZAIFRNSFKYGRFI-GHXNOFRVSA-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-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
N-carbamoyl-2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)-2-furanyl]methylidene]-4-oxo-3-thiazolidinyl]acetamide
CID 2485364
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)-5-[[5-(2,3-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 155548241
5-[(5-{2-Chloro-5-nitrophenyl}-2-furyl)methylene]-2-thioxo-4-imidazolidinone
CID 696249
5-((5-(4-Nitrophenyl)furan-2-yl)methylene)-4-thioxothiazolidin-2-one
CID 1526414
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)-2-imino-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 155532561

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 681758) is (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\NC(=S)NC2=O)o1.
What is the InChIKey of (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ZAIFRNSFKYGRFI-GHXNOFRVSA-N. The full InChI is InChI=1S/C15H11N3O4S/c1-8-6-9(18(20)21)2-4-11(8)13-5-3-10(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 (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[5-(2-methyl-4-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 (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 681758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).