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

C12H17F3N2O2S — CID 62765970

IUPAC2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(N(CC(F)(F)F)C(C)C)sc1C(=O)O
InChIInChI=1S/C12H17F3N2O2S/c1-4-5-8-9(10(18)19)20-11(16-8)17(7(2)3)6-12(13,14)15/h7H,4-6H2,1-3H3,(H,18,19)
InChIKeyMCVPPXMIUUOJNE-UHFFFAOYSA-N
MW310.34 g/mol
LogP3.57
Rot. Bonds6

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

2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1,3-thiazole-5-carboxylic acid (PubChem CID 62765970) has the molecular formula C12H17F3N2O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1,3-thiazole-5-carboxylic acid
PubChem CID62765970
Molecular FormulaC12H17F3N2O2S
Molecular Weight310.34 g/mol
Exact Mass310.10
IUPAC Name2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(N(CC(F)(F)F)C(C)C)sc1C(=O)O
InChIInChI=1S/C12H17F3N2O2S/c1-4-5-8-9(10(18)19)20-11(16-8)17(7(2)3)6-12(13,14)15/h7H,4-6H2,1-3H3,(H,18,19)
InChIKeyMCVPPXMIUUOJNE-UHFFFAOYSA-N
XLogP3.57
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1,3-thiazole-5-carboxylic acid (CID 62765970) is 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1,3-thiazole-5-carboxylic acid is CCCc1nc(N(CC(F)(F)F)C(C)C)sc1C(=O)O.
What is the InChIKey of 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is MCVPPXMIUUOJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2S/c1-4-5-8-9(10(18)19)20-11(16-8)17(7(2)3)6-12(13,14)15/h7H,4-6H2,1-3H3,(H,18,19).
What are the key properties of 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1,3-thiazole-5-carboxylic acid?
2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 310.34 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 62765970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).