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

C9H10ClF3N2O2S — CID 80687095

IUPAC4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)N(CC(F)(F)F)c1nc(Cl)c(C(=O)O)s1
InChIInChI=1S/C9H10ClF3N2O2S/c1-4(2)15(3-9(11,12)13)8-14-6(10)5(18-8)7(16)17/h4H,3H2,1-2H3,(H,16,17)
InChIKeyJTBFHJVSNLMLHQ-UHFFFAOYSA-N
MW302.71 g/mol
LogP3.27
Rot. Bonds4

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

4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 80687095) has the molecular formula C9H10ClF3N2O2S and a molecular weight of 302.71 g/mol. Its IUPAC name is 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid
PubChem CID80687095
Molecular FormulaC9H10ClF3N2O2S
Molecular Weight302.71 g/mol
Exact Mass302.01
IUPAC Name4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)N(CC(F)(F)F)c1nc(Cl)c(C(=O)O)s1
InChIInChI=1S/C9H10ClF3N2O2S/c1-4(2)15(3-9(11,12)13)8-14-6(10)5(18-8)7(16)17/h4H,3H2,1-2H3,(H,16,17)
InChIKeyJTBFHJVSNLMLHQ-UHFFFAOYSA-N
XLogP3.27
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid (CID 80687095) is 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid is CC(C)N(CC(F)(F)F)c1nc(Cl)c(C(=O)O)s1.
What is the InChIKey of 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is JTBFHJVSNLMLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N2O2S/c1-4(2)15(3-9(11,12)13)8-14-6(10)5(18-8)7(16)17/h4H,3H2,1-2H3,(H,16,17).
What are the key properties of 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid?
4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 302.71 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80687095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).