2-[2-(3,3-difluorocyclobutyl)oxypyrimidin-4-yl]-3H-1,2-benzothiazole 1,1-dioxide

C15H13F2N3O3S — CID 138742695

IUPAC2-[2-(3,3-difluorocyclobutyl)oxypyrimidin-4-yl]-3H-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)c2ccccc2CN1c1ccnc(OC2CC(F)(F)C2)n1
InChIInChI=1S/C15H13F2N3O3S/c16-15(17)7-11(8-15)23-14-18-6-5-13(19-14)20-9-10-3-1-2-4-12(10)24(20,21)22/h1-6,11H,7-9H2
InChIKeyBDBRUHZENCKUSA-UHFFFAOYSA-N
MW353.35 g/mol
LogP2.36
Rot. Bonds3

About 2-[2-(3,3-difluorocyclobutyl)oxypyrimidin-4-yl]-3H-1,2-benzothiazole 1,1-dioxide

2-[2-(3,3-difluorocyclobutyl)oxypyrimidin-4-yl]-3H-1,2-benzothiazole 1,1-dioxide (PubChem CID 138742695) has the molecular formula C15H13F2N3O3S and a molecular weight of 353.35 g/mol. Its IUPAC name is 2-[2-(3,3-difluorocyclobutyl)oxypyrimidin-4-yl]-3H-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name2-[2-(3,3-difluorocyclobutyl)oxypyrimidin-4-yl]-3H-1,2-benzothiazole 1,1-dioxide
PubChem CID138742695
Molecular FormulaC15H13F2N3O3S
Molecular Weight353.35 g/mol
Exact Mass353.06
IUPAC Name2-[2-(3,3-difluorocyclobutyl)oxypyrimidin-4-yl]-3H-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)c2ccccc2CN1c1ccnc(OC2CC(F)(F)C2)n1
InChIInChI=1S/C15H13F2N3O3S/c16-15(17)7-11(8-15)23-14-18-6-5-13(19-14)20-9-10-3-1-2-4-12(10)24(20,21)22/h1-6,11H,7-9H2
InChIKeyBDBRUHZENCKUSA-UHFFFAOYSA-N
XLogP2.36
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-(3,3-difluorocyclobutyl)oxypyrimidin-4-yl]-3H-1,2-benzothiazole 1,1-dioxide 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-(3,3-difluorocyclobutyl)oxypyrimidin-4-yl]-3H-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 2-[2-(3,3-difluorocyclobutyl)oxypyrimidin-4-yl]-3H-1,2-benzothiazole 1,1-dioxide (CID 138742695) is 2-[2-(3,3-difluorocyclobutyl)oxypyrimidin-4-yl]-3H-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 2-[2-(3,3-difluorocyclobutyl)oxypyrimidin-4-yl]-3H-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 2-[2-(3,3-difluorocyclobutyl)oxypyrimidin-4-yl]-3H-1,2-benzothiazole 1,1-dioxide is O=S1(=O)c2ccccc2CN1c1ccnc(OC2CC(F)(F)C2)n1.
What is the InChIKey of 2-[2-(3,3-difluorocyclobutyl)oxypyrimidin-4-yl]-3H-1,2-benzothiazole 1,1-dioxide?
The InChIKey is BDBRUHZENCKUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O3S/c16-15(17)7-11(8-15)23-14-18-6-5-13(19-14)20-9-10-3-1-2-4-12(10)24(20,21)22/h1-6,11H,7-9H2.
What are the key properties of 2-[2-(3,3-difluorocyclobutyl)oxypyrimidin-4-yl]-3H-1,2-benzothiazole 1,1-dioxide?
2-[2-(3,3-difluorocyclobutyl)oxypyrimidin-4-yl]-3H-1,2-benzothiazole 1,1-dioxide has a molecular weight of 353.35 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-difluorocyclobutyl)oxypyrimidin-4-yl]-3H-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 138742695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).