(4R,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione

C23H22N4O4S — CID 125080257

IUPAC(4R,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESO=[N+]([O-])c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C[C@H]3CCCO3)o2)c1
InChIInChI=1S/C23H22N4O4S/c28-27(29)16-6-3-5-15(13-16)19-9-10-20(31-19)22-21(18-8-1-2-11-24-18)25-23(32)26(22)14-17-7-4-12-30-17/h1-3,5-6,8-11,13,17,21-22H,4,7,12,14H2,(H,25,32)/t17-,21+,22-/m1/s1
InChIKeyQPYFWRRQBXLGCE-VOQZNFBZSA-N
MW450.52 g/mol
LogP4.40
Rot. Bonds6

About (4R,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione

(4R,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 125080257) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is (4R,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4R,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID125080257
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name(4R,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESO=[N+]([O-])c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C[C@H]3CCCO3)o2)c1
InChIInChI=1S/C23H22N4O4S/c28-27(29)16-6-3-5-15(13-16)19-9-10-20(31-19)22-21(18-8-1-2-11-24-18)25-23(32)26(22)14-17-7-4-12-30-17/h1-3,5-6,8-11,13,17,21-22H,4,7,12,14H2,(H,25,32)/t17-,21+,22-/m1/s1
InChIKeyQPYFWRRQBXLGCE-VOQZNFBZSA-N
XLogP4.40
TPSA93.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

3-[5-[3-(oxolan-2-ylmethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 133223660
5-[5-[3-(oxolan-2-ylmethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 133223665
5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223662
1-(4-fluorophenyl)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133182323
2-[5-[(4S,5R)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 125080690
1-(4-chlorophenyl)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133182648
3-methyl-4-[5-[(4S,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 125078527
(4S,5S)-1-[[(2R)-oxolan-2-yl]methyl]-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 125079774
N-(4-methylphenyl)-3-[(4S,5R)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100686720
N-naphthalen-1-yl-3-[(4R,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100733025
N-(2-fluorophenyl)-3-[(4S,5R)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100701715
N-(2-fluorophenyl)-3-[(4R,5R)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100701705

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4R,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 125080257) is (4R,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4R,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4R,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione is O=[N+]([O-])c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C[C@H]3CCCO3)o2)c1.
What is the InChIKey of (4R,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is QPYFWRRQBXLGCE-VOQZNFBZSA-N. The full InChI is InChI=1S/C23H22N4O4S/c28-27(29)16-6-3-5-15(13-16)19-9-10-20(31-19)22-21(18-8-1-2-11-24-18)25-23(32)26(22)14-17-7-4-12-30-17/h1-3,5-6,8-11,13,17,21-22H,4,7,12,14H2,(H,25,32)/t17-,21+,22-/m1/s1.
What are the key properties of (4R,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?
(4R,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 450.52 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 125080257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).