4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid

C10H11ClF3N3O2S — CID 80687736

IUPAC4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(N2CCN(CC(F)(F)F)CC2)nc1Cl
InChIInChI=1S/C10H11ClF3N3O2S/c11-7-6(8(18)19)20-9(15-7)17-3-1-16(2-4-17)5-10(12,13)14/h1-5H2,(H,18,19)
InChIKeySSUBVBBJKBDORM-UHFFFAOYSA-N
MW329.73 g/mol
LogP2.18
Rot. Bonds3

About 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid

4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 80687736) has the molecular formula C10H11ClF3N3O2S and a molecular weight of 329.73 g/mol. Its IUPAC name is 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID80687736
Molecular FormulaC10H11ClF3N3O2S
Molecular Weight329.73 g/mol
Exact Mass329.02
IUPAC Name4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(N2CCN(CC(F)(F)F)CC2)nc1Cl
InChIInChI=1S/C10H11ClF3N3O2S/c11-7-6(8(18)19)20-9(15-7)17-3-1-16(2-4-17)5-10(12,13)14/h1-5H2,(H,18,19)
InChIKeySSUBVBBJKBDORM-UHFFFAOYSA-N
XLogP2.18
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.73
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 80687736) is 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(N2CCN(CC(F)(F)F)CC2)nc1Cl.
What is the InChIKey of 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is SSUBVBBJKBDORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3N3O2S/c11-7-6(8(18)19)20-9(15-7)17-3-1-16(2-4-17)5-10(12,13)14/h1-5H2,(H,18,19).
What are the key properties of 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 329.73 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80687736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).