4-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid

C8H9F3N2O4S2 — CID 80656088

IUPAC4-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)CCCc1csc(NS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C8H9F3N2O4S2/c9-8(10,11)19(16,17)13-7-12-5(4-18-7)2-1-3-6(14)15/h4H,1-3H2,(H,12,13)(H,14,15)
InChIKeyMWCOIFHWCMFVIW-UHFFFAOYSA-N
MW318.30 g/mol
LogP1.81
Rot. Bonds6

About 4-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid

4-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid (PubChem CID 80656088) has the molecular formula C8H9F3N2O4S2 and a molecular weight of 318.30 g/mol. Its IUPAC name is 4-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid
PubChem CID80656088
Molecular FormulaC8H9F3N2O4S2
Molecular Weight318.30 g/mol
Exact Mass318.00
IUPAC Name4-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)CCCc1csc(NS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C8H9F3N2O4S2/c9-8(10,11)19(16,17)13-7-12-5(4-18-7)2-1-3-6(14)15/h4H,1-3H2,(H,12,13)(H,14,15)
InChIKeyMWCOIFHWCMFVIW-UHFFFAOYSA-N
XLogP1.81
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
4-[2-(Difluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655645
4-[2-(4,4,4-Trifluorobutanoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655742
4-[2-(3,3,3-Trifluoropropanoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80656083
4-[2-(2,2,2-Trifluoroethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80656087
4-[2-(Trifluoroacetamido)-1,3-thiazol-4-yl]butanoic acid
CID 80656582
Methyl 4-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate
CID 80662213
Methyl 4-[2-(difluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate
CID 80662409
4-[2-[(2,2-Difluoroacetyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 103513399
4-[2-(2,2,3,3-Tetrafluoropropanoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 108053112

Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid?
The IUPAC name of 4-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid (CID 80656088) is 4-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid.
What is the SMILES notation for 4-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid?
The canonical SMILES for 4-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid is O=C(O)CCCc1csc(NS(=O)(=O)C(F)(F)F)n1.
What is the InChIKey of 4-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is MWCOIFHWCMFVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O4S2/c9-8(10,11)19(16,17)13-7-12-5(4-18-7)2-1-3-6(14)15/h4H,1-3H2,(H,12,13)(H,14,15).
What are the key properties of 4-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid?
4-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 318.30 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 80656088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).