4,5-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3-oxazole

C12H9F3N2O3S — CID 24621009

IUPAC4,5-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3-oxazole
SMILESCc1nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])oc1C
InChIInChI=1S/C12H9F3N2O3S/c1-6-7(2)20-11(16-6)21-10-4-3-8(12(13,14)15)5-9(10)17(18)19/h3-5H,1-2H3
InChIKeyGBDYUEXKZQIEPZ-UHFFFAOYSA-N
MW318.28 g/mol
LogP4.37
Rot. Bonds3

About 4,5-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3-oxazole

4,5-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3-oxazole (PubChem CID 24621009) has the molecular formula C12H9F3N2O3S and a molecular weight of 318.28 g/mol. Its IUPAC name is 4,5-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3-oxazole.

Molecular Properties

Compound Name4,5-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3-oxazole
PubChem CID24621009
Molecular FormulaC12H9F3N2O3S
Molecular Weight318.28 g/mol
Exact Mass318.03
IUPAC Name4,5-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3-oxazole
SMILESCc1nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])oc1C
InChIInChI=1S/C12H9F3N2O3S/c1-6-7(2)20-11(16-6)21-10-4-3-8(12(13,14)15)5-9(10)17(18)19/h3-5H,1-2H3
InChIKeyGBDYUEXKZQIEPZ-UHFFFAOYSA-N
XLogP4.37
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4,5-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3-oxazole?
The IUPAC name of 4,5-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3-oxazole (CID 24621009) is 4,5-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3-oxazole.
What is the SMILES notation for 4,5-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3-oxazole?
The canonical SMILES for 4,5-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3-oxazole is Cc1nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])oc1C.
What is the InChIKey of 4,5-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3-oxazole?
The InChIKey is GBDYUEXKZQIEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3S/c1-6-7(2)20-11(16-6)21-10-4-3-8(12(13,14)15)5-9(10)17(18)19/h3-5H,1-2H3.
What are the key properties of 4,5-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3-oxazole?
4,5-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3-oxazole has a molecular weight of 318.28 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3-oxazole is sourced from PubChem (CID 24621009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).