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

C10H7FN2O3S — CID 106921271

IUPAC2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-1,3-oxazole
SMILESO=[N+]([O-])c1ccc(CSc2ncco2)cc1F
InChIInChI=1S/C10H7FN2O3S/c11-8-5-7(1-2-9(8)13(14)15)6-17-10-12-3-4-16-10/h1-5H,6H2
InChIKeyCHBUDLXZHXNOMN-UHFFFAOYSA-N
MW254.24 g/mol
LogP3.01
Rot. Bonds4

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

2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-1,3-oxazole (PubChem CID 106921271) has the molecular formula C10H7FN2O3S and a molecular weight of 254.24 g/mol. Its IUPAC name is 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-1,3-oxazole
PubChem CID106921271
Molecular FormulaC10H7FN2O3S
Molecular Weight254.24 g/mol
Exact Mass254.02
IUPAC Name2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-1,3-oxazole
SMILESO=[N+]([O-])c1ccc(CSc2ncco2)cc1F
InChIInChI=1S/C10H7FN2O3S/c11-8-5-7(1-2-9(8)13(14)15)6-17-10-12-3-4-16-10/h1-5H,6H2
InChIKeyCHBUDLXZHXNOMN-UHFFFAOYSA-N
XLogP3.01
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 53.01
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'}

Analyze 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2-Fluoro-4-nitrophenyl)ethenyl]-1,3-oxazole
CID 175955987
2-[(3-Fluoro-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
CID 106921284
5-Fluoro-4-methyl-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921411
3-Fluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)aniline
CID 106921775
2-Fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline
CID 106921776
3-Fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline
CID 106921777
4-Fluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)aniline
CID 106921786
3-Fluoro-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline
CID 106921857
5-Fluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)aniline
CID 106921902
2-(3-Fluoro-2-nitrophenyl)sulfanyl-1,3-oxazole
CID 106923336
2-(3-Fluoro-5-nitrophenyl)sulfanyl-1,3-oxazole
CID 106923378
[3-Fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 106923789

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-1,3-oxazole?
The IUPAC name of 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-1,3-oxazole (CID 106921271) is 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-1,3-oxazole.
What is the SMILES notation for 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-1,3-oxazole?
The canonical SMILES for 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-1,3-oxazole is O=[N+]([O-])c1ccc(CSc2ncco2)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-1,3-oxazole?
The InChIKey is CHBUDLXZHXNOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN2O3S/c11-8-5-7(1-2-9(8)13(14)15)6-17-10-12-3-4-16-10/h1-5H,6H2.
What are the key properties of 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-1,3-oxazole?
2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-1,3-oxazole has a molecular weight of 254.24 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-1,3-oxazole is sourced from PubChem (CID 106921271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).