2-[2-[(2,2-difluoro-3-methoxypropanoyl)amino]-1,3-thiazol-5-yl]acetic acid

C9H10F2N2O4S — CID 167844169

IUPAC2-[2-[(2,2-difluoro-3-methoxypropanoyl)amino]-1,3-thiazol-5-yl]acetic acid
SMILESCOCC(F)(F)C(=O)Nc1ncc(CC(=O)O)s1
InChIInChI=1S/C9H10F2N2O4S/c1-17-4-9(10,11)7(16)13-8-12-3-5(18-8)2-6(14)15/h3H,2,4H2,1H3,(H,14,15)(H,12,13,16)
InChIKeyXRNMCIDIUQSPIH-UHFFFAOYSA-N
MW280.25 g/mol
LogP0.99
Rot. Bonds6

About 2-[2-[(2,2-difluoro-3-methoxypropanoyl)amino]-1,3-thiazol-5-yl]acetic acid

2-[2-[(2,2-difluoro-3-methoxypropanoyl)amino]-1,3-thiazol-5-yl]acetic acid (PubChem CID 167844169) has the molecular formula C9H10F2N2O4S and a molecular weight of 280.25 g/mol. Its IUPAC name is 2-[2-[(2,2-difluoro-3-methoxypropanoyl)amino]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2,2-difluoro-3-methoxypropanoyl)amino]-1,3-thiazol-5-yl]acetic acid
PubChem CID167844169
Molecular FormulaC9H10F2N2O4S
Molecular Weight280.25 g/mol
Exact Mass280.03
IUPAC Name2-[2-[(2,2-difluoro-3-methoxypropanoyl)amino]-1,3-thiazol-5-yl]acetic acid
SMILESCOCC(F)(F)C(=O)Nc1ncc(CC(=O)O)s1
InChIInChI=1S/C9H10F2N2O4S/c1-17-4-9(10,11)7(16)13-8-12-3-5(18-8)2-6(14)15/h3H,2,4H2,1H3,(H,14,15)(H,12,13,16)
InChIKeyXRNMCIDIUQSPIH-UHFFFAOYSA-N
XLogP0.99
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,2-difluoro-3-methoxypropanoyl)amino]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[(2,2-difluoro-3-methoxypropanoyl)amino]-1,3-thiazol-5-yl]acetic acid (CID 167844169) is 2-[2-[(2,2-difluoro-3-methoxypropanoyl)amino]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2,2-difluoro-3-methoxypropanoyl)amino]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(2,2-difluoro-3-methoxypropanoyl)amino]-1,3-thiazol-5-yl]acetic acid is COCC(F)(F)C(=O)Nc1ncc(CC(=O)O)s1.
What is the InChIKey of 2-[2-[(2,2-difluoro-3-methoxypropanoyl)amino]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is XRNMCIDIUQSPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O4S/c1-17-4-9(10,11)7(16)13-8-12-3-5(18-8)2-6(14)15/h3H,2,4H2,1H3,(H,14,15)(H,12,13,16).
What are the key properties of 2-[2-[(2,2-difluoro-3-methoxypropanoyl)amino]-1,3-thiazol-5-yl]acetic acid?
2-[2-[(2,2-difluoro-3-methoxypropanoyl)amino]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 280.25 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,2-difluoro-3-methoxypropanoyl)amino]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 167844169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).