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

C6H6F2N2O2S — CID 115408798

IUPAC5-(2,2-difluoroethylamino)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1NCC(F)F
InChIInChI=1S/C6H6F2N2O2S/c7-3(8)1-9-5-4(6(11)12)10-2-13-5/h2-3,9H,1H2,(H,11,12)
InChIKeyPDZQGLXOHYMNHJ-UHFFFAOYSA-N
MW208.19 g/mol
LogP1.52
Rot. Bonds4

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

5-(2,2-difluoroethylamino)-1,3-thiazole-4-carboxylic acid (PubChem CID 115408798) has the molecular formula C6H6F2N2O2S and a molecular weight of 208.19 g/mol. Its IUPAC name is 5-(2,2-difluoroethylamino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2,2-difluoroethylamino)-1,3-thiazole-4-carboxylic acid
PubChem CID115408798
Molecular FormulaC6H6F2N2O2S
Molecular Weight208.19 g/mol
Exact Mass208.01
IUPAC Name5-(2,2-difluoroethylamino)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1NCC(F)F
InChIInChI=1S/C6H6F2N2O2S/c7-3(8)1-9-5-4(6(11)12)10-2-13-5/h2-3,9H,1H2,(H,11,12)
InChIKeyPDZQGLXOHYMNHJ-UHFFFAOYSA-N
XLogP1.52
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethylamino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(2,2-difluoroethylamino)-1,3-thiazole-4-carboxylic acid (CID 115408798) is 5-(2,2-difluoroethylamino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(2,2-difluoroethylamino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(2,2-difluoroethylamino)-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1NCC(F)F.
What is the InChIKey of 5-(2,2-difluoroethylamino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is PDZQGLXOHYMNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O2S/c7-3(8)1-9-5-4(6(11)12)10-2-13-5/h2-3,9H,1H2,(H,11,12).
What are the key properties of 5-(2,2-difluoroethylamino)-1,3-thiazole-4-carboxylic acid?
5-(2,2-difluoroethylamino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 208.19 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethylamino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 115408798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).