4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-1,3-thiazol-2-one

C7H9F3N2OS2 — CID 106381137

IUPAC4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNCCSC(F)(F)F)cs1
InChIInChI=1S/C7H9F3N2OS2/c8-7(9,10)15-2-1-11-3-5-4-14-6(13)12-5/h4,11H,1-3H2,(H,12,13)
InChIKeyHLAXMIWJGSAAGG-UHFFFAOYSA-N
MW258.29 g/mol
LogP1.78
Rot. Bonds5

About 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-1,3-thiazol-2-one

4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106381137) has the molecular formula C7H9F3N2OS2 and a molecular weight of 258.29 g/mol. Its IUPAC name is 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106381137
Molecular FormulaC7H9F3N2OS2
Molecular Weight258.29 g/mol
Exact Mass258.01
IUPAC Name4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNCCSC(F)(F)F)cs1
InChIInChI=1S/C7H9F3N2OS2/c8-7(9,10)15-2-1-11-3-5-4-14-6(13)12-5/h4,11H,1-3H2,(H,12,13)
InChIKeyHLAXMIWJGSAAGG-UHFFFAOYSA-N
XLogP1.78
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-Amino-1,1,1-trifluoropropan-2-yl)-4-methyl-1,3-thiazol-2-one
CID 43752836
3-(2-Aminoethyl)-4-(trifluoromethyl)-1,3-thiazol-2-one
CID 82508421
4-[(2,2,2-trifluoroethylamino)methyl]-3H-1,3-thiazol-2-one
CID 103113133
2,2,2-trifluoro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide
CID 103862883
4-[(1,1-difluoropropan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379838
4-[(2-fluoroethylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380671
4-[(3-fluoropropylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380734
4-[(3,3,3-trifluoropropylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380737
4-[(4,4,4-trifluorobutylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380757
4-[(2,2-difluoroethylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380934
4-[[2-(2,2,2-trifluoroethylamino)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106381860
2,2-difluoro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide
CID 106383581

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-1,3-thiazol-2-one (CID 106381137) is 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(CNCCSC(F)(F)F)cs1.
What is the InChIKey of 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is HLAXMIWJGSAAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2OS2/c8-7(9,10)15-2-1-11-3-5-4-14-6(13)12-5/h4,11H,1-3H2,(H,12,13).
What are the key properties of 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-1,3-thiazol-2-one?
4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 258.29 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106381137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).