5-methyl-4-methylsulfanyl-2-[(4-nitrophenyl)methyl]-1,3-oxazole

C12H12N2O3S — CID 5323678

IUPAC5-methyl-4-methylsulfanyl-2-[(4-nitrophenyl)methyl]-1,3-oxazole
SMILESCSc1nc(Cc2ccc([N+](=O)[O-])cc2)oc1C
InChIInChI=1S/C12H12N2O3S/c1-8-12(18-2)13-11(17-8)7-9-3-5-10(6-4-9)14(15)16/h3-6H,7H2,1-2H3
InChIKeyREZPVFOCDMKLJB-UHFFFAOYSA-N
MW264.31 g/mol
LogP3.20
Rot. Bonds4

About 5-methyl-4-methylsulfanyl-2-[(4-nitrophenyl)methyl]-1,3-oxazole

5-methyl-4-methylsulfanyl-2-[(4-nitrophenyl)methyl]-1,3-oxazole (PubChem CID 5323678) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 5-methyl-4-methylsulfanyl-2-[(4-nitrophenyl)methyl]-1,3-oxazole.

Molecular Properties

Compound Name5-methyl-4-methylsulfanyl-2-[(4-nitrophenyl)methyl]-1,3-oxazole
PubChem CID5323678
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name5-methyl-4-methylsulfanyl-2-[(4-nitrophenyl)methyl]-1,3-oxazole
SMILESCSc1nc(Cc2ccc([N+](=O)[O-])cc2)oc1C
InChIInChI=1S/C12H12N2O3S/c1-8-12(18-2)13-11(17-8)7-9-3-5-10(6-4-9)14(15)16/h3-6H,7H2,1-2H3
InChIKeyREZPVFOCDMKLJB-UHFFFAOYSA-N
XLogP3.20
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 53.20
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 5-methyl-4-methylsulfanyl-2-[(4-nitrophenyl)methyl]-1,3-oxazole?
The IUPAC name of 5-methyl-4-methylsulfanyl-2-[(4-nitrophenyl)methyl]-1,3-oxazole (CID 5323678) is 5-methyl-4-methylsulfanyl-2-[(4-nitrophenyl)methyl]-1,3-oxazole.
What is the SMILES notation for 5-methyl-4-methylsulfanyl-2-[(4-nitrophenyl)methyl]-1,3-oxazole?
The canonical SMILES for 5-methyl-4-methylsulfanyl-2-[(4-nitrophenyl)methyl]-1,3-oxazole is CSc1nc(Cc2ccc([N+](=O)[O-])cc2)oc1C.
What is the InChIKey of 5-methyl-4-methylsulfanyl-2-[(4-nitrophenyl)methyl]-1,3-oxazole?
The InChIKey is REZPVFOCDMKLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-8-12(18-2)13-11(17-8)7-9-3-5-10(6-4-9)14(15)16/h3-6H,7H2,1-2H3.
What are the key properties of 5-methyl-4-methylsulfanyl-2-[(4-nitrophenyl)methyl]-1,3-oxazole?
5-methyl-4-methylsulfanyl-2-[(4-nitrophenyl)methyl]-1,3-oxazole has a molecular weight of 264.31 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-methylsulfanyl-2-[(4-nitrophenyl)methyl]-1,3-oxazole is sourced from PubChem (CID 5323678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).