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

C19H17N3O5S — CID 29089617

IUPAC(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)NC(=S)N1C[C@H]1CCCO1
InChIInChI=1S/C19H17N3O5S/c23-18-16(20-19(28)21(18)11-15-2-1-9-26-15)10-14-7-8-17(27-14)12-3-5-13(6-4-12)22(24)25/h3-8,10,15H,1-2,9,11H2,(H,20,28)/b16-10+/t15-/m1/s1
InChIKeyOTETXXJEDBWIBO-VGVSSDJJSA-N
MW399.43 g/mol
LogP3.09
Rot. Bonds5

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

(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 29089617) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is (5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID29089617
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC Name(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)NC(=S)N1C[C@H]1CCCO1
InChIInChI=1S/C19H17N3O5S/c23-18-16(20-19(28)21(18)11-15-2-1-9-26-15)10-14-7-8-17(27-14)12-3-5-13(6-4-12)22(24)25/h3-8,10,15H,1-2,9,11H2,(H,20,28)/b16-10+/t15-/m1/s1
InChIKeyOTETXXJEDBWIBO-VGVSSDJJSA-N
XLogP3.09
TPSA97.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
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

(5E)-5-[[5-[(2-nitrophenoxy)methyl]furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546188
(5E)-5-[[5-[(4-methoxyphenoxy)methyl]furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546181
(5E)-5-[(4-methylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546133
(5Z)-3-(4-methoxyphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5433663
(5E)-5-[(2-fluorophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546126
(5E)-5-[(1,5-dimethylpyrazol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 135786615
(5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546247
(5E)-1-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73254326
(5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546264
(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1240187
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 98652750
(5E)-3-(oxolan-2-ylmethyl)-5-pentylidene-2-sulfanylideneimidazolidin-4-one
CID 19546284

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one (CID 29089617) is (5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one is O=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)NC(=S)N1C[C@H]1CCCO1.
What is the InChIKey of (5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is OTETXXJEDBWIBO-VGVSSDJJSA-N. The full InChI is InChI=1S/C19H17N3O5S/c23-18-16(20-19(28)21(18)11-15-2-1-9-26-15)10-14-7-8-17(27-14)12-3-5-13(6-4-12)22(24)25/h3-8,10,15H,1-2,9,11H2,(H,20,28)/b16-10+/t15-/m1/s1.
What are the key properties of (5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 399.43 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 29089617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).