5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylic acid

C9H8F3NO3S — CID 106696439

IUPAC5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(CCC(F)(F)F)nc1C(=O)O
InChIInChI=1S/C9H8F3NO3S/c1-4(14)7-6(8(15)16)13-5(17-7)2-3-9(10,11)12/h2-3H2,1H3,(H,15,16)
InChIKeyZHNUAIAEYMJLDK-UHFFFAOYSA-N
MW267.23 g/mol
LogP2.54
Rot. Bonds4

About 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylic acid

5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 106696439) has the molecular formula C9H8F3NO3S and a molecular weight of 267.23 g/mol. Its IUPAC name is 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylic acid
PubChem CID106696439
Molecular FormulaC9H8F3NO3S
Molecular Weight267.23 g/mol
Exact Mass267.02
IUPAC Name5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(CCC(F)(F)F)nc1C(=O)O
InChIInChI=1S/C9H8F3NO3S/c1-4(14)7-6(8(15)16)13-5(17-7)2-3-9(10,11)12/h2-3H2,1H3,(H,15,16)
InChIKeyZHNUAIAEYMJLDK-UHFFFAOYSA-N
XLogP2.54
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylic acid (CID 106696439) is 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(CCC(F)(F)F)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZHNUAIAEYMJLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3S/c1-4(14)7-6(8(15)16)13-5(17-7)2-3-9(10,11)12/h2-3H2,1H3,(H,15,16).
What are the key properties of 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 267.23 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106696439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).