5-(4-fluorophenyl)-4-methyl-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2-oxazole

C16H13FN2O2S — CID 8651121

IUPAC5-(4-fluorophenyl)-4-methyl-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2-oxazole
SMILESCc1c(CSc2cccc[n+]2[O-])noc1-c1ccc(F)cc1
InChIInChI=1S/C16H13FN2O2S/c1-11-14(10-22-15-4-2-3-9-19(15)20)18-21-16(11)12-5-7-13(17)8-6-12/h2-9H,10H2,1H3
InChIKeySFUQTPKALAHJPU-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.71
Rot. Bonds4

About 5-(4-fluorophenyl)-4-methyl-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2-oxazole

5-(4-fluorophenyl)-4-methyl-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2-oxazole (PubChem CID 8651121) has the molecular formula C16H13FN2O2S and a molecular weight of 316.36 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-methyl-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-methyl-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2-oxazole
PubChem CID8651121
Molecular FormulaC16H13FN2O2S
Molecular Weight316.36 g/mol
Exact Mass316.07
IUPAC Name5-(4-fluorophenyl)-4-methyl-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2-oxazole
SMILESCc1c(CSc2cccc[n+]2[O-])noc1-c1ccc(F)cc1
InChIInChI=1S/C16H13FN2O2S/c1-11-14(10-22-15-4-2-3-9-19(15)20)18-21-16(11)12-5-7-13(17)8-6-12/h2-9H,10H2,1H3
InChIKeySFUQTPKALAHJPU-UHFFFAOYSA-N
XLogP3.71
TPSA52.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4-methyl-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2-oxazole?
The IUPAC name of 5-(4-fluorophenyl)-4-methyl-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2-oxazole (CID 8651121) is 5-(4-fluorophenyl)-4-methyl-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2-oxazole.
What is the SMILES notation for 5-(4-fluorophenyl)-4-methyl-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2-oxazole?
The canonical SMILES for 5-(4-fluorophenyl)-4-methyl-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2-oxazole is Cc1c(CSc2cccc[n+]2[O-])noc1-c1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-4-methyl-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2-oxazole?
The InChIKey is SFUQTPKALAHJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2S/c1-11-14(10-22-15-4-2-3-9-19(15)20)18-21-16(11)12-5-7-13(17)8-6-12/h2-9H,10H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-4-methyl-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2-oxazole?
5-(4-fluorophenyl)-4-methyl-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2-oxazole has a molecular weight of 316.36 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-methyl-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2-oxazole is sourced from PubChem (CID 8651121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).