(2S,3S)-3-(4-fluorophenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one

C25H20FN3O3S — CID 122392489

IUPAC(2S,3S)-3-(4-fluorophenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one
SMILESO=C(c1nccn1-c1ccccc1)[C@@H](Sc1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C25H20FN3O3S/c26-19-13-11-18(12-14-19)22(17-29(31)32)24(33-21-9-5-2-6-10-21)23(30)25-27-15-16-28(25)20-7-3-1-4-8-20/h1-16,22,24H,17H2/t22-,24+/m1/s1
InChIKeySNDFSXYXHRFYBK-VWNXMTODSA-N
MW461.52 g/mol
LogP5.42
Rot. Bonds9

About (2S,3S)-3-(4-fluorophenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one

(2S,3S)-3-(4-fluorophenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one (PubChem CID 122392489) has the molecular formula C25H20FN3O3S and a molecular weight of 461.52 g/mol. Its IUPAC name is (2S,3S)-3-(4-fluorophenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2S,3S)-3-(4-fluorophenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one
PubChem CID122392489
Molecular FormulaC25H20FN3O3S
Molecular Weight461.52 g/mol
Exact Mass461.12
IUPAC Name(2S,3S)-3-(4-fluorophenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one
SMILESO=C(c1nccn1-c1ccccc1)[C@@H](Sc1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C25H20FN3O3S/c26-19-13-11-18(12-14-19)22(17-29(31)32)24(33-21-9-5-2-6-10-21)23(30)25-27-15-16-28(25)20-7-3-1-4-8-20/h1-16,22,24H,17H2/t22-,24+/m1/s1
InChIKeySNDFSXYXHRFYBK-VWNXMTODSA-N
XLogP5.42
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.42
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(4-fluorophenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one?
The IUPAC name of (2S,3S)-3-(4-fluorophenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one (CID 122392489) is (2S,3S)-3-(4-fluorophenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one.
What is the SMILES notation for (2S,3S)-3-(4-fluorophenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one?
The canonical SMILES for (2S,3S)-3-(4-fluorophenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one is O=C(c1nccn1-c1ccccc1)[C@@H](Sc1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of (2S,3S)-3-(4-fluorophenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one?
The InChIKey is SNDFSXYXHRFYBK-VWNXMTODSA-N. The full InChI is InChI=1S/C25H20FN3O3S/c26-19-13-11-18(12-14-19)22(17-29(31)32)24(33-21-9-5-2-6-10-21)23(30)25-27-15-16-28(25)20-7-3-1-4-8-20/h1-16,22,24H,17H2/t22-,24+/m1/s1.
What are the key properties of (2S,3S)-3-(4-fluorophenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one?
(2S,3S)-3-(4-fluorophenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one has a molecular weight of 461.52 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(4-fluorophenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one is sourced from PubChem (CID 122392489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).