3-fluoro-4-methylsulfanyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline

C13H15FN2O2S3 — CID 71978009

IUPAC3-fluoro-4-methylsulfanyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline
SMILESCSc1ccc(NCc2csc(CS(C)(=O)=O)n2)cc1F
InChIInChI=1S/C13H15FN2O2S3/c1-19-12-4-3-9(5-11(12)14)15-6-10-7-20-13(16-10)8-21(2,17)18/h3-5,7,15H,6,8H2,1-2H3
InChIKeyUVAZBVQHQDLICI-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.16
Rot. Bonds6

About 3-fluoro-4-methylsulfanyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline

3-fluoro-4-methylsulfanyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline (PubChem CID 71978009) has the molecular formula C13H15FN2O2S3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-fluoro-4-methylsulfanyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-methylsulfanyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline
PubChem CID71978009
Molecular FormulaC13H15FN2O2S3
Molecular Weight346.47 g/mol
Exact Mass346.03
IUPAC Name3-fluoro-4-methylsulfanyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline
SMILESCSc1ccc(NCc2csc(CS(C)(=O)=O)n2)cc1F
InChIInChI=1S/C13H15FN2O2S3/c1-19-12-4-3-9(5-11(12)14)15-6-10-7-20-13(16-10)8-21(2,17)18/h3-5,7,15H,6,8H2,1-2H3
InChIKeyUVAZBVQHQDLICI-UHFFFAOYSA-N
XLogP3.16
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methylsulfanyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline?
The IUPAC name of 3-fluoro-4-methylsulfanyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline (CID 71978009) is 3-fluoro-4-methylsulfanyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline.
What is the SMILES notation for 3-fluoro-4-methylsulfanyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline?
The canonical SMILES for 3-fluoro-4-methylsulfanyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline is CSc1ccc(NCc2csc(CS(C)(=O)=O)n2)cc1F.
What is the InChIKey of 3-fluoro-4-methylsulfanyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline?
The InChIKey is UVAZBVQHQDLICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2S3/c1-19-12-4-3-9(5-11(12)14)15-6-10-7-20-13(16-10)8-21(2,17)18/h3-5,7,15H,6,8H2,1-2H3.
What are the key properties of 3-fluoro-4-methylsulfanyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline?
3-fluoro-4-methylsulfanyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline has a molecular weight of 346.47 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methylsulfanyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline is sourced from PubChem (CID 71978009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).