3-(5-chloro-1,3-thiazol-2-yl)-2,2-difluoro-3-hydroxypropanoic acid

C6H4ClF2NO3S — CID 107125467

IUPAC3-(5-chloro-1,3-thiazol-2-yl)-2,2-difluoro-3-hydroxypropanoic acid
SMILESO=C(O)C(F)(F)C(O)c1ncc(Cl)s1
InChIInChI=1S/C6H4ClF2NO3S/c7-2-1-10-4(14-2)3(11)6(8,9)5(12)13/h1,3,11H,(H,12,13)
InChIKeyLXRVWYNWSSQIMR-UHFFFAOYSA-N
MW243.62 g/mol
LogP1.55
Rot. Bonds3

About 3-(5-chloro-1,3-thiazol-2-yl)-2,2-difluoro-3-hydroxypropanoic acid

3-(5-chloro-1,3-thiazol-2-yl)-2,2-difluoro-3-hydroxypropanoic acid (PubChem CID 107125467) has the molecular formula C6H4ClF2NO3S and a molecular weight of 243.62 g/mol. Its IUPAC name is 3-(5-chloro-1,3-thiazol-2-yl)-2,2-difluoro-3-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(5-chloro-1,3-thiazol-2-yl)-2,2-difluoro-3-hydroxypropanoic acid
PubChem CID107125467
Molecular FormulaC6H4ClF2NO3S
Molecular Weight243.62 g/mol
Exact Mass242.96
IUPAC Name3-(5-chloro-1,3-thiazol-2-yl)-2,2-difluoro-3-hydroxypropanoic acid
SMILESO=C(O)C(F)(F)C(O)c1ncc(Cl)s1
InChIInChI=1S/C6H4ClF2NO3S/c7-2-1-10-4(14-2)3(11)6(8,9)5(12)13/h1,3,11H,(H,12,13)
InChIKeyLXRVWYNWSSQIMR-UHFFFAOYSA-N
XLogP1.55
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.62
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-thiazol-2-yl)-2,2-difluoro-3-hydroxypropanoic acid?
The IUPAC name of 3-(5-chloro-1,3-thiazol-2-yl)-2,2-difluoro-3-hydroxypropanoic acid (CID 107125467) is 3-(5-chloro-1,3-thiazol-2-yl)-2,2-difluoro-3-hydroxypropanoic acid.
What is the SMILES notation for 3-(5-chloro-1,3-thiazol-2-yl)-2,2-difluoro-3-hydroxypropanoic acid?
The canonical SMILES for 3-(5-chloro-1,3-thiazol-2-yl)-2,2-difluoro-3-hydroxypropanoic acid is O=C(O)C(F)(F)C(O)c1ncc(Cl)s1.
What is the InChIKey of 3-(5-chloro-1,3-thiazol-2-yl)-2,2-difluoro-3-hydroxypropanoic acid?
The InChIKey is LXRVWYNWSSQIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClF2NO3S/c7-2-1-10-4(14-2)3(11)6(8,9)5(12)13/h1,3,11H,(H,12,13).
What are the key properties of 3-(5-chloro-1,3-thiazol-2-yl)-2,2-difluoro-3-hydroxypropanoic acid?
3-(5-chloro-1,3-thiazol-2-yl)-2,2-difluoro-3-hydroxypropanoic acid has a molecular weight of 243.62 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-thiazol-2-yl)-2,2-difluoro-3-hydroxypropanoic acid is sourced from PubChem (CID 107125467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).