2-[2-[(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]acetic acid

C12H9F2NO2S — CID 83969637

IUPAC2-[2-[(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C12H9F2NO2S/c13-9-2-1-7(3-10(9)14)4-11-15-8(6-18-11)5-12(16)17/h1-3,6H,4-5H2,(H,16,17)
InChIKeyHNQXJWOSZDPZFG-UHFFFAOYSA-N
MW269.27 g/mol
LogP2.64
Rot. Bonds4

About 2-[2-[(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 83969637) has the molecular formula C12H9F2NO2S and a molecular weight of 269.27 g/mol. Its IUPAC name is 2-[2-[(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID83969637
Molecular FormulaC12H9F2NO2S
Molecular Weight269.27 g/mol
Exact Mass269.03
IUPAC Name2-[2-[(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C12H9F2NO2S/c13-9-2-1-7(3-10(9)14)4-11-15-8(6-18-11)5-12(16)17/h1-3,6H,4-5H2,(H,16,17)
InChIKeyHNQXJWOSZDPZFG-UHFFFAOYSA-N
XLogP2.64
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]acetic acid (CID 83969637) is 2-[2-[(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(Cc2ccc(F)c(F)c2)n1.
What is the InChIKey of 2-[2-[(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is HNQXJWOSZDPZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO2S/c13-9-2-1-7(3-10(9)14)4-11-15-8(6-18-11)5-12(16)17/h1-3,6H,4-5H2,(H,16,17).
What are the key properties of 2-[2-[(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 269.27 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 83969637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).