2,2-difluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetic acid

C12H7F2NO3S2 — CID 43651794

IUPAC2,2-difluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetic acid
SMILESCc1nc2c(cc(OC(F)(F)C(=O)O)c3ccsc32)s1
InChIInChI=1S/C12H7F2NO3S2/c1-5-15-9-8(20-5)4-7(6-2-3-19-10(6)9)18-12(13,14)11(16)17/h2-4H,1H3,(H,16,17)
InChIKeyUGCGDJDSXVZGRX-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.88
Rot. Bonds3

About 2,2-difluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetic acid

2,2-difluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetic acid (PubChem CID 43651794) has the molecular formula C12H7F2NO3S2 and a molecular weight of 315.32 g/mol. Its IUPAC name is 2,2-difluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetic acid
PubChem CID43651794
Molecular FormulaC12H7F2NO3S2
Molecular Weight315.32 g/mol
Exact Mass314.98
IUPAC Name2,2-difluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetic acid
SMILESCc1nc2c(cc(OC(F)(F)C(=O)O)c3ccsc32)s1
InChIInChI=1S/C12H7F2NO3S2/c1-5-15-9-8(20-5)4-7(6-2-3-19-10(6)9)18-12(13,14)11(16)17/h2-4H,1H3,(H,16,17)
InChIKeyUGCGDJDSXVZGRX-UHFFFAOYSA-N
XLogP3.88
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,2-difluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetic acid 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 2,2-difluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetic acid?
The IUPAC name of 2,2-difluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetic acid (CID 43651794) is 2,2-difluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetic acid.
What is the SMILES notation for 2,2-difluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetic acid?
The canonical SMILES for 2,2-difluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetic acid is Cc1nc2c(cc(OC(F)(F)C(=O)O)c3ccsc32)s1.
What is the InChIKey of 2,2-difluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetic acid?
The InChIKey is UGCGDJDSXVZGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F2NO3S2/c1-5-15-9-8(20-5)4-7(6-2-3-19-10(6)9)18-12(13,14)11(16)17/h2-4H,1H3,(H,16,17).
What are the key properties of 2,2-difluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetic acid?
2,2-difluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetic acid has a molecular weight of 315.32 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetic acid is sourced from PubChem (CID 43651794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).