N-[2-(2-methylsulfonylethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine

C9H13F3N2O3S2 — CID 84591352

IUPACN-[2-(2-methylsulfonylethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCS(=O)(=O)CCOCCNc1nc(C(F)(F)F)cs1
InChIInChI=1S/C9H13F3N2O3S2/c1-19(15,16)5-4-17-3-2-13-8-14-7(6-18-8)9(10,11)12/h6H,2-5H2,1H3,(H,13,14)
InChIKeyIMYWEGVLIDBWAS-UHFFFAOYSA-N
MW318.34 g/mol
LogP1.63
Rot. Bonds7

About N-[2-(2-methylsulfonylethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine

N-[2-(2-methylsulfonylethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine (PubChem CID 84591352) has the molecular formula C9H13F3N2O3S2 and a molecular weight of 318.34 g/mol. Its IUPAC name is N-[2-(2-methylsulfonylethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[2-(2-methylsulfonylethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
PubChem CID84591352
Molecular FormulaC9H13F3N2O3S2
Molecular Weight318.34 g/mol
Exact Mass318.03
IUPAC NameN-[2-(2-methylsulfonylethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCS(=O)(=O)CCOCCNc1nc(C(F)(F)F)cs1
InChIInChI=1S/C9H13F3N2O3S2/c1-19(15,16)5-4-17-3-2-13-8-14-7(6-18-8)9(10,11)12/h6H,2-5H2,1H3,(H,13,14)
InChIKeyIMYWEGVLIDBWAS-UHFFFAOYSA-N
XLogP1.63
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 51.63
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylsulfonylethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[2-(2-methylsulfonylethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine (CID 84591352) is N-[2-(2-methylsulfonylethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[2-(2-methylsulfonylethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[2-(2-methylsulfonylethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine is CS(=O)(=O)CCOCCNc1nc(C(F)(F)F)cs1.
What is the InChIKey of N-[2-(2-methylsulfonylethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The InChIKey is IMYWEGVLIDBWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3S2/c1-19(15,16)5-4-17-3-2-13-8-14-7(6-18-8)9(10,11)12/h6H,2-5H2,1H3,(H,13,14).
What are the key properties of N-[2-(2-methylsulfonylethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
N-[2-(2-methylsulfonylethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine has a molecular weight of 318.34 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylsulfonylethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 84591352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).