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3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid

C8H8F3N3O3S — CID 122091221

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)Nc1ncc(C(F)(F)F)s1
InChIInChI=1S/C8H8F3N3O3S/c9-8(10,11)4-3-13-7(18-4)14-6(17)12-2-1-5(15)16/h3H,1-2H2,(H,15,16)(H2,12,13,14,17)
InChIKeyIVUXQRRICRRFKF-UHFFFAOYSA-N
MW283.23 g/mol
LogP1.76
Rot. Bonds4

About 3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid

3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid (PubChem CID 122091221) has the molecular formula C8H8F3N3O3S and a molecular weight of 283.23 g/mol. Its IUPAC name is 3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
PubChem CID122091221
Molecular FormulaC8H8F3N3O3S
Molecular Weight283.23 g/mol
Exact Mass283.02
IUPAC Name3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)Nc1ncc(C(F)(F)F)s1
InChIInChI=1S/C8H8F3N3O3S/c9-8(10,11)4-3-13-7(18-4)14-6(17)12-2-1-5(15)16/h3H,1-2H2,(H,15,16)(H2,12,13,14,17)
InChIKeyIVUXQRRICRRFKF-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid (CID 122091221) is 3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid is O=C(O)CCNC(=O)Nc1ncc(C(F)(F)F)s1.
What is the InChIKey of 3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid?
The InChIKey is IVUXQRRICRRFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O3S/c9-8(10,11)4-3-13-7(18-4)14-6(17)12-2-1-5(15)16/h3H,1-2H2,(H,15,16)(H2,12,13,14,17).
What are the key properties of 3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid?
3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid has a molecular weight of 283.23 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 122091221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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