methyl 2-[2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazol-4-yl]acetate

C9H11F3N2O2S2 — CID 106433870

IUPACmethyl 2-[2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NCCSC(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O2S2/c1-16-7(15)4-6-5-17-8(14-6)13-2-3-18-9(10,11)12/h5H,2-4H2,1H3,(H,13,14)
InChIKeyYWHAJCOMTYOFDS-UHFFFAOYSA-N
MW300.33 g/mol
LogP2.52
Rot. Bonds6

About methyl 2-[2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazol-4-yl]acetate

methyl 2-[2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 106433870) has the molecular formula C9H11F3N2O2S2 and a molecular weight of 300.33 g/mol. Its IUPAC name is methyl 2-[2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazol-4-yl]acetate
PubChem CID106433870
Molecular FormulaC9H11F3N2O2S2
Molecular Weight300.33 g/mol
Exact Mass300.02
IUPAC Namemethyl 2-[2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NCCSC(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O2S2/c1-16-7(15)4-6-5-17-8(14-6)13-2-3-18-9(10,11)12/h5H,2-4H2,1H3,(H,13,14)
InChIKeyYWHAJCOMTYOFDS-UHFFFAOYSA-N
XLogP2.52
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazol-4-yl]acetate
CID 114188389
methyl 2-[2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazol-4-yl]acetate
CID 106296025
methyl 2-[2-[2-(dimethylcarbamoylamino)ethylamino]-1,3-thiazol-4-yl]acetate
CID 83117388
methyl 2-[2-(2-butoxyethylamino)-1,3-thiazol-4-yl]acetate
CID 80575758
methyl 2-[2-[2-(4-methoxyphenyl)ethylamino]-1,3-thiazol-4-yl]acetate
CID 78915824
methyl 2-[2-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]-1,3-thiazol-4-yl]acetate
CID 80576697
methyl 2-[2-(cyclopropylmethylamino)-1,3-thiazol-4-yl]acetate
CID 80575405
methyl 2-[2-(3-phenylpropylamino)-1,3-thiazol-4-yl]acetate
CID 80574916
methyl 2-[2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazol-4-yl]acetate
CID 80574678
methyl 2-[2-(2,2,2-trifluoroethylcarbamoylamino)-1,3-thiazol-4-yl]acetate
CID 115601152
ethyl 2-[2-(3-methylsulfanylpropylamino)-1,3-thiazol-4-yl]acetate
CID 80576085
ethyl 3-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]propanoate
CID 80575297

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazol-4-yl]acetate (CID 106433870) is methyl 2-[2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(NCCSC(F)(F)F)n1.
What is the InChIKey of methyl 2-[2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is YWHAJCOMTYOFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S2/c1-16-7(15)4-6-5-17-8(14-6)13-2-3-18-9(10,11)12/h5H,2-4H2,1H3,(H,13,14).
What are the key properties of methyl 2-[2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazol-4-yl]acetate?
methyl 2-[2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 300.33 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 106433870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).