2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid

C11H12F3N3O3S — CID 79791947

IUPAC2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)Nc1nc2c(s1)CCC2)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H12F3N3O3S/c1-10(7(18)19,11(12,13)14)17-8(20)16-9-15-5-3-2-4-6(5)21-9/h2-4H2,1H3,(H,18,19)(H2,15,16,17,20)
InChIKeyHYEUBJKOVGYORK-UHFFFAOYSA-N
MW323.30 g/mol
LogP2.16
Rot. Bonds3

About 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid

2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79791947) has the molecular formula C11H12F3N3O3S and a molecular weight of 323.30 g/mol. Its IUPAC name is 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79791947
Molecular FormulaC11H12F3N3O3S
Molecular Weight323.30 g/mol
Exact Mass323.06
IUPAC Name2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)Nc1nc2c(s1)CCC2)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H12F3N3O3S/c1-10(7(18)19,11(12,13)14)17-8(20)16-9-15-5-3-2-4-6(5)21-9/h2-4H2,1H3,(H,18,19)(H2,15,16,17,20)
InChIKeyHYEUBJKOVGYORK-UHFFFAOYSA-N
XLogP2.16
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid (CID 79791947) is 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)Nc1nc2c(s1)CCC2)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is HYEUBJKOVGYORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3S/c1-10(7(18)19,11(12,13)14)17-8(20)16-9-15-5-3-2-4-6(5)21-9/h2-4H2,1H3,(H,18,19)(H2,15,16,17,20).
What are the key properties of 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 323.30 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79791947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).