2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-2,2-difluoroacetic acid

C6H6F2N2O2S2 — CID 81217147

IUPAC2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-2,2-difluoroacetic acid
SMILESCc1nc(N)sc1SC(F)(F)C(=O)O
InChIInChI=1S/C6H6F2N2O2S2/c1-2-3(13-5(9)10-2)14-6(7,8)4(11)12/h1H3,(H2,9,10)(H,11,12)
InChIKeyUSEKFZOIXNESDG-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.80
Rot. Bonds3

About 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-2,2-difluoroacetic acid

2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-2,2-difluoroacetic acid (PubChem CID 81217147) has the molecular formula C6H6F2N2O2S2 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-2,2-difluoroacetic acid
PubChem CID81217147
Molecular FormulaC6H6F2N2O2S2
Molecular Weight240.26 g/mol
Exact Mass239.98
IUPAC Name2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-2,2-difluoroacetic acid
SMILESCc1nc(N)sc1SC(F)(F)C(=O)O
InChIInChI=1S/C6H6F2N2O2S2/c1-2-3(13-5(9)10-2)14-6(7,8)4(11)12/h1H3,(H2,9,10)(H,11,12)
InChIKeyUSEKFZOIXNESDG-UHFFFAOYSA-N
XLogP1.80
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-2,2-difluoroacetic acid (CID 81217147) is 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-2,2-difluoroacetic acid is Cc1nc(N)sc1SC(F)(F)C(=O)O.
What is the InChIKey of 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-2,2-difluoroacetic acid?
The InChIKey is USEKFZOIXNESDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O2S2/c1-2-3(13-5(9)10-2)14-6(7,8)4(11)12/h1H3,(H2,9,10)(H,11,12).
What are the key properties of 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-2,2-difluoroacetic acid?
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-2,2-difluoroacetic acid has a molecular weight of 240.26 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-2,2-difluoroacetic acid is sourced from PubChem (CID 81217147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).