1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid

C9H7F3N2O3S — CID 14807276

IUPAC1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1nc(C2(C(=O)O)CC2)cs1)C(F)(F)F
InChIInChI=1S/C9H7F3N2O3S/c10-9(11,12)5(15)14-7-13-4(3-18-7)8(1-2-8)6(16)17/h3H,1-2H2,(H,16,17)(H,13,14,15)
InChIKeyIDMYBGUXWVWWKU-UHFFFAOYSA-N
MW280.23 g/mol
LogP1.76
Rot. Bonds3

About 1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid

1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid (PubChem CID 14807276) has the molecular formula C9H7F3N2O3S and a molecular weight of 280.23 g/mol. Its IUPAC name is 1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid
PubChem CID14807276
Molecular FormulaC9H7F3N2O3S
Molecular Weight280.23 g/mol
Exact Mass280.01
IUPAC Name1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1nc(C2(C(=O)O)CC2)cs1)C(F)(F)F
InChIInChI=1S/C9H7F3N2O3S/c10-9(11,12)5(15)14-7-13-4(3-18-7)8(1-2-8)6(16)17/h3H,1-2H2,(H,16,17)(H,13,14,15)
InChIKeyIDMYBGUXWVWWKU-UHFFFAOYSA-N
XLogP1.76
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid (CID 14807276) is 1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid is O=C(Nc1nc(C2(C(=O)O)CC2)cs1)C(F)(F)F.
What is the InChIKey of 1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid?
The InChIKey is IDMYBGUXWVWWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O3S/c10-9(11,12)5(15)14-7-13-4(3-18-7)8(1-2-8)6(16)17/h3H,1-2H2,(H,16,17)(H,13,14,15).
What are the key properties of 1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid?
1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid has a molecular weight of 280.23 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 14807276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).