2-[2-(2,2,2-trifluoroethylcarbamoylamino)-1,3-thiazol-4-yl]acetic acid

C8H8F3N3O3S — CID 113462949

IUPAC2-[2-(2,2,2-trifluoroethylcarbamoylamino)-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)NCC(F)(F)F)n1
InChIInChI=1S/C8H8F3N3O3S/c9-8(10,11)3-12-6(17)14-7-13-4(2-18-7)1-5(15)16/h2H,1,3H2,(H,15,16)(H2,12,13,14,17)
InChIKeyRCLHCQADAGRGEP-UHFFFAOYSA-N
MW283.23 g/mol
LogP1.45
Rot. Bonds4

About 2-[2-(2,2,2-trifluoroethylcarbamoylamino)-1,3-thiazol-4-yl]acetic acid

2-[2-(2,2,2-trifluoroethylcarbamoylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 113462949) has the molecular formula C8H8F3N3O3S and a molecular weight of 283.23 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethylcarbamoylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethylcarbamoylamino)-1,3-thiazol-4-yl]acetic acid
PubChem CID113462949
Molecular FormulaC8H8F3N3O3S
Molecular Weight283.23 g/mol
Exact Mass283.02
IUPAC Name2-[2-(2,2,2-trifluoroethylcarbamoylamino)-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)NCC(F)(F)F)n1
InChIInChI=1S/C8H8F3N3O3S/c9-8(10,11)3-12-6(17)14-7-13-4(2-18-7)1-5(15)16/h2H,1,3H2,(H,15,16)(H2,12,13,14,17)
InChIKeyRCLHCQADAGRGEP-UHFFFAOYSA-N
XLogP1.45
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-(2,2,2-trifluoroethylcarbamoylamino)-1,3-thiazol-4-yl]acetate
CID 115601152
4-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
CID 122094408
2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetic acid
CID 16785815
2-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 86062633
2-[2-[[(Z)-2-methylbut-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 115909600
2-[2-(2-methylbutanoylamino)-1,3-thiazol-4-yl]acetic acid
CID 16791992
2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 11286886
2-[2-(3-ethylpentan-3-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 80576122
2-[2-[[(E)-2,3-diphenylprop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 102534467
2-[2-[(2-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]acetic acid
CID 16772505
2-(2-formamido-1,3-thiazol-4-yl)acetic acid;hydrochloride
CID 87949636
2-[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]acetic acid
CID 83023966

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethylcarbamoylamino)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(2,2,2-trifluoroethylcarbamoylamino)-1,3-thiazol-4-yl]acetic acid (CID 113462949) is 2-[2-(2,2,2-trifluoroethylcarbamoylamino)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethylcarbamoylamino)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethylcarbamoylamino)-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(NC(=O)NCC(F)(F)F)n1.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethylcarbamoylamino)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is RCLHCQADAGRGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O3S/c9-8(10,11)3-12-6(17)14-7-13-4(2-18-7)1-5(15)16/h2H,1,3H2,(H,15,16)(H2,12,13,14,17).
What are the key properties of 2-[2-(2,2,2-trifluoroethylcarbamoylamino)-1,3-thiazol-4-yl]acetic acid?
2-[2-(2,2,2-trifluoroethylcarbamoylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 283.23 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethylcarbamoylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 113462949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).