2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluoro-4-methylaniline

C12H13FN2OS — CID 106921721

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluoro-4-methylaniline
SMILESCc1cc(Sc2nc(C)c(C)o2)c(N)cc1F
InChIInChI=1S/C12H13FN2OS/c1-6-4-11(10(14)5-9(6)13)17-12-15-7(2)8(3)16-12/h4-5H,14H2,1-3H3
InChIKeyQIGDDZYQNHNPKV-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.47
Rot. Bonds2

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluoro-4-methylaniline

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluoro-4-methylaniline (PubChem CID 106921721) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluoro-4-methylaniline.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluoro-4-methylaniline
PubChem CID106921721
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluoro-4-methylaniline
SMILESCc1cc(Sc2nc(C)c(C)o2)c(N)cc1F
InChIInChI=1S/C12H13FN2OS/c1-6-4-11(10(14)5-9(6)13)17-12-15-7(2)8(3)16-12/h4-5H,14H2,1-3H3
InChIKeyQIGDDZYQNHNPKV-UHFFFAOYSA-N
XLogP3.47
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9422950
4,5-Dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3-oxazole
CID 24621009
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-fluoroaniline
CID 54882190
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
CID 60972337
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline
CID 79147535
2-[(3-Fluoro-4-nitrophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
CID 106921294
2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)aniline
CID 106921458
5-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921465
4-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline
CID 106921526
4-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921533
5-Fluoro-4-methyl-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921571
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline
CID 106921677

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluoro-4-methylaniline?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluoro-4-methylaniline (CID 106921721) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluoro-4-methylaniline.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluoro-4-methylaniline?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluoro-4-methylaniline is Cc1cc(Sc2nc(C)c(C)o2)c(N)cc1F.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluoro-4-methylaniline?
The InChIKey is QIGDDZYQNHNPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-6-4-11(10(14)5-9(6)13)17-12-15-7(2)8(3)16-12/h4-5H,14H2,1-3H3.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluoro-4-methylaniline?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluoro-4-methylaniline has a molecular weight of 252.31 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluoro-4-methylaniline is sourced from PubChem (CID 106921721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).