methyl 4-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate

C9H11F3N2O4S2 — CID 80662213

IUPACmethyl 4-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate
SMILESCOC(=O)CCCc1csc(NS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O4S2/c1-18-7(15)4-2-3-6-5-19-8(13-6)14-20(16,17)9(10,11)12/h5H,2-4H2,1H3,(H,13,14)
InChIKeyCFODXIUAAAQVLH-UHFFFAOYSA-N
MW332.33 g/mol
LogP1.90
Rot. Bonds6

About methyl 4-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate

methyl 4-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate (PubChem CID 80662213) has the molecular formula C9H11F3N2O4S2 and a molecular weight of 332.33 g/mol. Its IUPAC name is methyl 4-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate
PubChem CID80662213
Molecular FormulaC9H11F3N2O4S2
Molecular Weight332.33 g/mol
Exact Mass332.01
IUPAC Namemethyl 4-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate
SMILESCOC(=O)CCCc1csc(NS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O4S2/c1-18-7(15)4-2-3-6-5-19-8(13-6)14-20(16,17)9(10,11)12/h5H,2-4H2,1H3,(H,13,14)
InChIKeyCFODXIUAAAQVLH-UHFFFAOYSA-N
XLogP1.90
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 4-(2-amino-1,3-thiazol-4-yl)butanoate
CID 21699734
4-(2-Amino-1,3-thiazol-4-yl)butanoic acid
CID 21699743
Methyl 4-[2-(2-[2,2,2-trifluoroethyl]guanidino)thiazol-4-yl]butyrate
CID 20202839
Methyl 4-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-4-yl]butanoate
CID 80210636
Methyl 4-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-4-yl]butanoate
CID 80218837
Methyl 4-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]butanoate
CID 80280993
4-[2-(Difluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655645
4-[2-(2,2,2-Trifluoroethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80656087
4-[2-(Trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80656088
Methyl 4-[2-(difluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate
CID 80662409
Methyl 4-[2-[(2,2-difluoroacetyl)amino]-1,3-thiazol-4-yl]butanoate
CID 103514354
Methyl 4-[2-(2,2,3,3-tetrafluoropropanoylamino)-1,3-thiazol-4-yl]butanoate
CID 103747613

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate?
The IUPAC name of methyl 4-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate (CID 80662213) is methyl 4-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate.
What is the SMILES notation for methyl 4-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate?
The canonical SMILES for methyl 4-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate is COC(=O)CCCc1csc(NS(=O)(=O)C(F)(F)F)n1.
What is the InChIKey of methyl 4-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate?
The InChIKey is CFODXIUAAAQVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O4S2/c1-18-7(15)4-2-3-6-5-19-8(13-6)14-20(16,17)9(10,11)12/h5H,2-4H2,1H3,(H,13,14).
What are the key properties of methyl 4-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate?
methyl 4-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate has a molecular weight of 332.33 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate is sourced from PubChem (CID 80662213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).