2-[5-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid

C12H10F3NO2S2 — CID 79954738

IUPAC2-[5-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(-c2csc(CCC(F)(F)F)n2)s1
InChIInChI=1S/C12H10F3NO2S2/c13-12(14,15)4-3-10-16-8(6-19-10)9-2-1-7(20-9)5-11(17)18/h1-2,6H,3-5H2,(H,17,18)
InChIKeyAWYPKCADLZBBAP-UHFFFAOYSA-N
MW321.35 g/mol
LogP3.99
Rot. Bonds5

About 2-[5-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid

2-[5-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid (PubChem CID 79954738) has the molecular formula C12H10F3NO2S2 and a molecular weight of 321.35 g/mol. Its IUPAC name is 2-[5-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid
PubChem CID79954738
Molecular FormulaC12H10F3NO2S2
Molecular Weight321.35 g/mol
Exact Mass321.01
IUPAC Name2-[5-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(-c2csc(CCC(F)(F)F)n2)s1
InChIInChI=1S/C12H10F3NO2S2/c13-12(14,15)4-3-10-16-8(6-19-10)9-2-1-7(20-9)5-11(17)18/h1-2,6H,3-5H2,(H,17,18)
InChIKeyAWYPKCADLZBBAP-UHFFFAOYSA-N
XLogP3.99
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid (CID 79954738) is 2-[5-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid is O=C(O)Cc1ccc(-c2csc(CCC(F)(F)F)n2)s1.
What is the InChIKey of 2-[5-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid?
The InChIKey is AWYPKCADLZBBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2S2/c13-12(14,15)4-3-10-16-8(6-19-10)9-2-1-7(20-9)5-11(17)18/h1-2,6H,3-5H2,(H,17,18).
What are the key properties of 2-[5-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid?
2-[5-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid has a molecular weight of 321.35 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 79954738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).