2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-fluoroaniline

C12H13FN2OS — CID 106922179

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-fluoroaniline
SMILESCc1nc(SCc2c(N)cccc2F)oc1C
InChIInChI=1S/C12H13FN2OS/c1-7-8(2)16-12(15-7)17-6-9-10(13)4-3-5-11(9)14/h3-5H,6,14H2,1-2H3
InChIKeyZKSNKVWGNCZSMY-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.31
Rot. Bonds3

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-fluoroaniline

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-fluoroaniline (PubChem CID 106922179) 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)sulfanylmethyl]-3-fluoroaniline.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-fluoroaniline
PubChem CID106922179
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-fluoroaniline
SMILESCc1nc(SCc2c(N)cccc2F)oc1C
InChIInChI=1S/C12H13FN2OS/c1-7-8(2)16-12(15-7)17-6-9-10(13)4-3-5-11(9)14/h3-5H,6,14H2,1-2H3
InChIKeyZKSNKVWGNCZSMY-UHFFFAOYSA-N
XLogP3.31
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.31
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-(2-ethylphenyl)acetamide
CID 6472287
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 15944374
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 9423614
N-[4-(acetylamino)phenyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 9423857
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 9422887
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9422950
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 9423321
N-(2,4-difluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 9423759
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9458380
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 39922339
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 47477166
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-fluoro-2-methylaniline
CID 54882156

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-fluoroaniline?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-fluoroaniline (CID 106922179) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-fluoroaniline.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-fluoroaniline?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-fluoroaniline is Cc1nc(SCc2c(N)cccc2F)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-fluoroaniline?
The InChIKey is ZKSNKVWGNCZSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-7-8(2)16-12(15-7)17-6-9-10(13)4-3-5-11(9)14/h3-5H,6,14H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-fluoroaniline?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-fluoroaniline has a molecular weight of 252.31 g/mol, XLogP of 3.31, 3 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)sulfanylmethyl]-3-fluoroaniline is sourced from PubChem (CID 106922179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).