2-[[1-(difluoromethyl)imidazol-2-yl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid

C11H15F2N3O4S — CID 60839390

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESO=C(O)CN(Cc1nccn1C(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H15F2N3O4S/c12-11(13)16-3-2-14-9(16)5-15(6-10(17)18)8-1-4-21(19,20)7-8/h2-3,8,11H,1,4-7H2,(H,17,18)
InChIKeyIZZBDEXCGNQQQF-UHFFFAOYSA-N
MW323.32 g/mol
LogP0.35
Rot. Bonds6

About 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid

2-[[1-(difluoromethyl)imidazol-2-yl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (PubChem CID 60839390) has the molecular formula C11H15F2N3O4S and a molecular weight of 323.32 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
PubChem CID60839390
Molecular FormulaC11H15F2N3O4S
Molecular Weight323.32 g/mol
Exact Mass323.08
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESO=C(O)CN(Cc1nccn1C(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H15F2N3O4S/c12-11(13)16-3-2-14-9(16)5-15(6-10(17)18)8-1-4-21(19,20)7-8/h2-3,8,11H,1,4-7H2,(H,17,18)
InChIKeyIZZBDEXCGNQQQF-UHFFFAOYSA-N
XLogP0.35
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (CID 60839390) is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is O=C(O)CN(Cc1nccn1C(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The InChIKey is IZZBDEXCGNQQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O4S/c12-11(13)16-3-2-14-9(16)5-15(6-10(17)18)8-1-4-21(19,20)7-8/h2-3,8,11H,1,4-7H2,(H,17,18).
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
2-[[1-(difluoromethyl)imidazol-2-yl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid has a molecular weight of 323.32 g/mol, XLogP of 0.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 60839390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).