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

C12H17F3N2O2S — CID 62764257

IUPAC4-propyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(N(CCC)CC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C12H17F3N2O2S/c1-3-5-8-9(10(18)19)20-11(16-8)17(6-4-2)7-12(13,14)15/h3-7H2,1-2H3,(H,18,19)
InChIKeyJRSUETVMILNXIA-UHFFFAOYSA-N
MW310.34 g/mol
LogP3.57
Rot. Bonds7

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

4-propyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 62764257) has the molecular formula C12H17F3N2O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 4-propyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-propyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid
PubChem CID62764257
Molecular FormulaC12H17F3N2O2S
Molecular Weight310.34 g/mol
Exact Mass310.10
IUPAC Name4-propyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(N(CCC)CC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C12H17F3N2O2S/c1-3-5-8-9(10(18)19)20-11(16-8)17(6-4-2)7-12(13,14)15/h3-7H2,1-2H3,(H,18,19)
InChIKeyJRSUETVMILNXIA-UHFFFAOYSA-N
XLogP3.57
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-propyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid (CID 62764257) is 4-propyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-propyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-propyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid is CCCc1nc(N(CCC)CC(F)(F)F)sc1C(=O)O.
What is the InChIKey of 4-propyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is JRSUETVMILNXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2S/c1-3-5-8-9(10(18)19)20-11(16-8)17(6-4-2)7-12(13,14)15/h3-7H2,1-2H3,(H,18,19).
What are the key properties of 4-propyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid?
4-propyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 310.34 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 62764257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).