[1-(difluoromethyl)imidazol-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate

C14H11F2N3O5S — CID 16617489

IUPAC[1-(difluoromethyl)imidazol-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)OCc1nccn1C(F)F
InChIInChI=1S/C14H11F2N3O5S/c15-14(16)18-6-5-17-11(18)8-24-12(20)7-19-13(21)9-3-1-2-4-10(9)25(19,22)23/h1-6,14H,7-8H2
InChIKeyIZWBCKYOOSWCBD-UHFFFAOYSA-N
MW371.32 g/mol
LogP1.17
Rot. Bonds5

About [1-(difluoromethyl)imidazol-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate

[1-(difluoromethyl)imidazol-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate (PubChem CID 16617489) has the molecular formula C14H11F2N3O5S and a molecular weight of 371.32 g/mol. Its IUPAC name is [1-(difluoromethyl)imidazol-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate.

Molecular Properties

Compound Name[1-(difluoromethyl)imidazol-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
PubChem CID16617489
Molecular FormulaC14H11F2N3O5S
Molecular Weight371.32 g/mol
Exact Mass371.04
IUPAC Name[1-(difluoromethyl)imidazol-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)OCc1nccn1C(F)F
InChIInChI=1S/C14H11F2N3O5S/c15-14(16)18-6-5-17-11(18)8-24-12(20)7-19-13(21)9-3-1-2-4-10(9)25(19,22)23/h1-6,14H,7-8H2
InChIKeyIZWBCKYOOSWCBD-UHFFFAOYSA-N
XLogP1.17
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1-(difluoromethyl)imidazol-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)imidazol-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
The IUPAC name of [1-(difluoromethyl)imidazol-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate (CID 16617489) is [1-(difluoromethyl)imidazol-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate.
What is the SMILES notation for [1-(difluoromethyl)imidazol-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
The canonical SMILES for [1-(difluoromethyl)imidazol-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate is O=C(CN1C(=O)c2ccccc2S1(=O)=O)OCc1nccn1C(F)F.
What is the InChIKey of [1-(difluoromethyl)imidazol-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
The InChIKey is IZWBCKYOOSWCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O5S/c15-14(16)18-6-5-17-11(18)8-24-12(20)7-19-13(21)9-3-1-2-4-10(9)25(19,22)23/h1-6,14H,7-8H2.
What are the key properties of [1-(difluoromethyl)imidazol-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
[1-(difluoromethyl)imidazol-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate has a molecular weight of 371.32 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)imidazol-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate is sourced from PubChem (CID 16617489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).