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

C15H11N3O5S — CID 6114447

IUPAC(5E)-5-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11N3O5S/c1-22-13-4-2-8(6-11(13)18(20)21)12-5-3-9(23-12)7-10-14(19)17-15(24)16-10/h2-7H,1H3,(H2,16,17,19,24)/b10-7+
InChIKeyDWOQLBYJTDWMCY-JXMROGBWSA-N
MW345.34 g/mol
LogP2.21
Rot. Bonds4

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

(5E)-5-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 6114447) has the molecular formula C15H11N3O5S and a molecular weight of 345.34 g/mol. Its IUPAC name is (5E)-5-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID6114447
Molecular FormulaC15H11N3O5S
Molecular Weight345.34 g/mol
Exact Mass345.04
IUPAC Name(5E)-5-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11N3O5S/c1-22-13-4-2-8(6-11(13)18(20)21)12-5-3-9(23-12)7-10-14(19)17-15(24)16-10/h2-7H,1H3,(H2,16,17,19,24)/b10-7+
InChIKeyDWOQLBYJTDWMCY-JXMROGBWSA-N
XLogP2.21
TPSA106.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-hydroxy-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4597804
(5E)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 50871985
(5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 825429
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4645843
5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4521323
methyl 3-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 87194649
prop-2-enyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 91675687
ethyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 91675688
ethyl 2-chloro-5-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 6526336
2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]imidazolidin-4-one
CID 4108905
2-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one
CID 4259221
butyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 50872622

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 6114447) is (5E)-5-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is COc1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)cc1[N+](=O)[O-].
What is the InChIKey of (5E)-5-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is DWOQLBYJTDWMCY-JXMROGBWSA-N. The full InChI is InChI=1S/C15H11N3O5S/c1-22-13-4-2-8(6-11(13)18(20)21)12-5-3-9(23-12)7-10-14(19)17-15(24)16-10/h2-7H,1H3,(H2,16,17,19,24)/b10-7+.
What are the key properties of (5E)-5-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 345.34 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 6114447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).