(4-fluorophenyl)-(3-hydroxy-2,4-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium-2-yl)methanone

C16H15FN2O3S — CID 2916790

IUPAC(4-fluorophenyl)-(3-hydroxy-2,4-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium-2-yl)methanone
SMILESCC1C(c2cccs2)=[N+]([O-])C(C)(C(=O)c2ccc(F)cc2)N1O
InChIInChI=1S/C16H15FN2O3S/c1-10-14(13-4-3-9-23-13)19(22)16(2,18(10)21)15(20)11-5-7-12(17)8-6-11/h3-10,21H,1-2H3
InChIKeyRDXSBVCCCKIEFV-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.88
Rot. Bonds3

About (4-fluorophenyl)-(3-hydroxy-2,4-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium-2-yl)methanone

(4-fluorophenyl)-(3-hydroxy-2,4-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium-2-yl)methanone (PubChem CID 2916790) has the molecular formula C16H15FN2O3S and a molecular weight of 334.37 g/mol. Its IUPAC name is (4-fluorophenyl)-(3-hydroxy-2,4-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium-2-yl)methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-(3-hydroxy-2,4-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium-2-yl)methanone
PubChem CID2916790
Molecular FormulaC16H15FN2O3S
Molecular Weight334.37 g/mol
Exact Mass334.08
IUPAC Name(4-fluorophenyl)-(3-hydroxy-2,4-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium-2-yl)methanone
SMILESCC1C(c2cccs2)=[N+]([O-])C(C)(C(=O)c2ccc(F)cc2)N1O
InChIInChI=1S/C16H15FN2O3S/c1-10-14(13-4-3-9-23-13)19(22)16(2,18(10)21)15(20)11-5-7-12(17)8-6-11/h3-10,21H,1-2H3
InChIKeyRDXSBVCCCKIEFV-UHFFFAOYSA-N
XLogP2.88
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-(3-hydroxy-2,4-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium-2-yl)methanone?
The IUPAC name of (4-fluorophenyl)-(3-hydroxy-2,4-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium-2-yl)methanone (CID 2916790) is (4-fluorophenyl)-(3-hydroxy-2,4-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium-2-yl)methanone.
What is the SMILES notation for (4-fluorophenyl)-(3-hydroxy-2,4-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium-2-yl)methanone?
The canonical SMILES for (4-fluorophenyl)-(3-hydroxy-2,4-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium-2-yl)methanone is CC1C(c2cccs2)=[N+]([O-])C(C)(C(=O)c2ccc(F)cc2)N1O.
What is the InChIKey of (4-fluorophenyl)-(3-hydroxy-2,4-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium-2-yl)methanone?
The InChIKey is RDXSBVCCCKIEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3S/c1-10-14(13-4-3-9-23-13)19(22)16(2,18(10)21)15(20)11-5-7-12(17)8-6-11/h3-10,21H,1-2H3.
What are the key properties of (4-fluorophenyl)-(3-hydroxy-2,4-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium-2-yl)methanone?
(4-fluorophenyl)-(3-hydroxy-2,4-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium-2-yl)methanone has a molecular weight of 334.37 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-(3-hydroxy-2,4-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium-2-yl)methanone is sourced from PubChem (CID 2916790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).