2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid

C8H9F3N2O4S2 — CID 104937138

IUPAC2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1ncc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)s1
InChIInChI=1S/C8H9F3N2O4S2/c1-5-12-2-7(18-5)19(16,17)13(3-6(14)15)4-8(9,10)11/h2H,3-4H2,1H3,(H,14,15)
InChIKeyUEBWUSHHEMCQKL-UHFFFAOYSA-N
MW318.30 g/mol
LogP1.09
Rot. Bonds5

About 2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 104937138) has the molecular formula C8H9F3N2O4S2 and a molecular weight of 318.30 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID104937138
Molecular FormulaC8H9F3N2O4S2
Molecular Weight318.30 g/mol
Exact Mass318.00
IUPAC Name2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1ncc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)s1
InChIInChI=1S/C8H9F3N2O4S2/c1-5-12-2-7(18-5)19(16,17)13(3-6(14)15)4-8(9,10)11/h2H,3-4H2,1H3,(H,14,15)
InChIKeyUEBWUSHHEMCQKL-UHFFFAOYSA-N
XLogP1.09
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxyethyl)-2-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-sulfonamide
CID 107483721
3,3,3-Trifluoro-2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]propanoic acid
CID 113813435
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-methyl-1,3-thiazole-5-sulfonamide
CID 113964806
5-Propylsulfonyl-1,3-thiazole-2-carboxylic acid
CID 176706574
Methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-ethylamino]acetate
CID 54998123
Ethyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-ethylamino]acetate
CID 55001115
Ethyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-(2-methoxyethyl)amino]acetate
CID 61046504
Methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-propylamino]acetate
CID 61046876
Methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 62957498
2-[4-[(2-Methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]acetic acid
CID 103414078
2-[Cyclopropylmethyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]acetic acid
CID 103414083
2-[(1,1-Dioxothiolan-3-yl)-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]acetic acid
CID 103414094

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 104937138) is 2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1ncc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)s1.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is UEBWUSHHEMCQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O4S2/c1-5-12-2-7(18-5)19(16,17)13(3-6(14)15)4-8(9,10)11/h2H,3-4H2,1H3,(H,14,15).
What are the key properties of 2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 318.30 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 104937138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).