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

C12H12F2N2O2S2 — CID 75379778

IUPAC3,4-difluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline
SMILESCS(=O)(=O)Cc1nc(CNc2ccc(F)c(F)c2)cs1
InChIInChI=1S/C12H12F2N2O2S2/c1-20(17,18)7-12-16-9(6-19-12)5-15-8-2-3-10(13)11(14)4-8/h2-4,6,15H,5,7H2,1H3
InChIKeyVDGVPKWVEQMWDE-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.58
Rot. Bonds5

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

3,4-difluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline (PubChem CID 75379778) has the molecular formula C12H12F2N2O2S2 and a molecular weight of 318.37 g/mol. Its IUPAC name is 3,4-difluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name3,4-difluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline
PubChem CID75379778
Molecular FormulaC12H12F2N2O2S2
Molecular Weight318.37 g/mol
Exact Mass318.03
IUPAC Name3,4-difluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline
SMILESCS(=O)(=O)Cc1nc(CNc2ccc(F)c(F)c2)cs1
InChIInChI=1S/C12H12F2N2O2S2/c1-20(17,18)7-12-16-9(6-19-12)5-15-8-2-3-10(13)11(14)4-8/h2-4,6,15H,5,7H2,1H3
InChIKeyVDGVPKWVEQMWDE-UHFFFAOYSA-N
XLogP2.58
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline?
The IUPAC name of 3,4-difluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline (CID 75379778) is 3,4-difluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline.
What is the SMILES notation for 3,4-difluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline?
The canonical SMILES for 3,4-difluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline is CS(=O)(=O)Cc1nc(CNc2ccc(F)c(F)c2)cs1.
What is the InChIKey of 3,4-difluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline?
The InChIKey is VDGVPKWVEQMWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O2S2/c1-20(17,18)7-12-16-9(6-19-12)5-15-8-2-3-10(13)11(14)4-8/h2-4,6,15H,5,7H2,1H3.
What are the key properties of 3,4-difluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline?
3,4-difluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline has a molecular weight of 318.37 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline is sourced from PubChem (CID 75379778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).