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

C8H8ClF3N2O2S — CID 80688013

IUPAC4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCCN(CC(F)(F)F)c1nc(Cl)c(C(=O)O)s1
InChIInChI=1S/C8H8ClF3N2O2S/c1-2-14(3-8(10,11)12)7-13-5(9)4(17-7)6(15)16/h2-3H2,1H3,(H,15,16)
InChIKeySTGTTXADLKVOMS-UHFFFAOYSA-N
MW288.68 g/mol
LogP2.88
Rot. Bonds4

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

4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 80688013) has the molecular formula C8H8ClF3N2O2S and a molecular weight of 288.68 g/mol. Its IUPAC name is 4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid
PubChem CID80688013
Molecular FormulaC8H8ClF3N2O2S
Molecular Weight288.68 g/mol
Exact Mass287.99
IUPAC Name4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCCN(CC(F)(F)F)c1nc(Cl)c(C(=O)O)s1
InChIInChI=1S/C8H8ClF3N2O2S/c1-2-14(3-8(10,11)12)7-13-5(9)4(17-7)6(15)16/h2-3H2,1H3,(H,15,16)
InChIKeySTGTTXADLKVOMS-UHFFFAOYSA-N
XLogP2.88
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.68
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid (CID 80688013) is 4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid is CCN(CC(F)(F)F)c1nc(Cl)c(C(=O)O)s1.
What is the InChIKey of 4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is STGTTXADLKVOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3N2O2S/c1-2-14(3-8(10,11)12)7-13-5(9)4(17-7)6(15)16/h2-3H2,1H3,(H,15,16).
What are the key properties of 4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid?
4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 288.68 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80688013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).