4-[1-[[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one

C18H18F2N4O2S — CID 123627637

IUPAC4-[1-[[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
SMILESCC(Oc1cc(-c2cnn(CC(F)F)c2)cc2ncsc12)C1CNC(=O)C1
InChIInChI=1S/C18H18F2N4O2S/c1-10(12-4-17(25)21-5-12)26-15-3-11(2-14-18(15)27-9-22-14)13-6-23-24(7-13)8-16(19)20/h2-3,6-7,9-10,12,16H,4-5,8H2,1H3,(H,21,25)
InChIKeyISSANPCRDUVTDW-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.33
Rot. Bonds6

About 4-[1-[[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one

4-[1-[[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one (PubChem CID 123627637) has the molecular formula C18H18F2N4O2S and a molecular weight of 392.43 g/mol. Its IUPAC name is 4-[1-[[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
PubChem CID123627637
Molecular FormulaC18H18F2N4O2S
Molecular Weight392.43 g/mol
Exact Mass392.11
IUPAC Name4-[1-[[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
SMILESCC(Oc1cc(-c2cnn(CC(F)F)c2)cc2ncsc12)C1CNC(=O)C1
InChIInChI=1S/C18H18F2N4O2S/c1-10(12-4-17(25)21-5-12)26-15-3-11(2-14-18(15)27-9-22-14)13-6-23-24(7-13)8-16(19)20/h2-3,6-7,9-10,12,16H,4-5,8H2,1H3,(H,21,25)
InChIKeyISSANPCRDUVTDW-UHFFFAOYSA-N
XLogP3.33
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-[[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one 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 4-[1-[[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The IUPAC name of 4-[1-[[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one (CID 123627637) is 4-[1-[[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for 4-[1-[[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one is CC(Oc1cc(-c2cnn(CC(F)F)c2)cc2ncsc12)C1CNC(=O)C1.
What is the InChIKey of 4-[1-[[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The InChIKey is ISSANPCRDUVTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O2S/c1-10(12-4-17(25)21-5-12)26-15-3-11(2-14-18(15)27-9-22-14)13-6-23-24(7-13)8-16(19)20/h2-3,6-7,9-10,12,16H,4-5,8H2,1H3,(H,21,25).
What are the key properties of 4-[1-[[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
4-[1-[[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one has a molecular weight of 392.43 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 123627637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).