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

C15H11N3O4S — CID 2262890

IUPAC(5Z)-5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(-c2ccc(/C=C3\NC(=S)NC3=O)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H11N3O4S/c1-8-6-9(2-4-12(8)18(20)21)13-5-3-10(22-13)7-11-14(19)17-15(23)16-11/h2-7H,1H3,(H2,16,17,19,23)/b11-7-
InChIKeyHRTRTYMTUXKKCT-XFFZJAGNSA-N
MW329.34 g/mol
LogP2.51
Rot. Bonds3

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

(5Z)-5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 2262890) has the molecular formula C15H11N3O4S and a molecular weight of 329.34 g/mol. Its IUPAC name is (5Z)-5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID2262890
Molecular FormulaC15H11N3O4S
Molecular Weight329.34 g/mol
Exact Mass329.05
IUPAC Name(5Z)-5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(-c2ccc(/C=C3\NC(=S)NC3=O)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H11N3O4S/c1-8-6-9(2-4-12(8)18(20)21)13-5-3-10(22-13)7-11-14(19)17-15(23)16-11/h2-7H,1H3,(H2,16,17,19,23)/b11-7-
InChIKeyHRTRTYMTUXKKCT-XFFZJAGNSA-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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 2262890) is (5Z)-5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1cc(-c2ccc(/C=C3\NC(=S)NC3=O)o2)ccc1[N+](=O)[O-].
What is the InChIKey of (5Z)-5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is HRTRTYMTUXKKCT-XFFZJAGNSA-N. The full InChI is InChI=1S/C15H11N3O4S/c1-8-6-9(2-4-12(8)18(20)21)13-5-3-10(22-13)7-11-14(19)17-15(23)16-11/h2-7H,1H3,(H2,16,17,19,23)/b11-7-.
What are the key properties of (5Z)-5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[5-(3-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-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2262890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).