6-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one

C18H15F3N4OS — CID 122655856

IUPAC6-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one
SMILESCC(C)(C)c1nn2cnc(C(F)(F)F)cc2c1-c1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C18H15F3N4OS/c1-17(2,3)15-14(9-4-5-10-12(6-9)27-16(26)23-10)11-7-13(18(19,20)21)22-8-25(11)24-15/h4-8H,1-3H3,(H,23,26)
InChIKeyRMBJNYWMIHDGCW-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.62
Rot. Bonds1

About 6-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one

6-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one (PubChem CID 122655856) has the molecular formula C18H15F3N4OS and a molecular weight of 392.41 g/mol. Its IUPAC name is 6-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one
PubChem CID122655856
Molecular FormulaC18H15F3N4OS
Molecular Weight392.41 g/mol
Exact Mass392.09
IUPAC Name6-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one
SMILESCC(C)(C)c1nn2cnc(C(F)(F)F)cc2c1-c1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C18H15F3N4OS/c1-17(2,3)15-14(9-4-5-10-12(6-9)27-16(26)23-10)11-7-13(18(19,20)21)22-8-25(11)24-15/h4-8H,1-3H3,(H,23,26)
InChIKeyRMBJNYWMIHDGCW-UHFFFAOYSA-N
XLogP4.62
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-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 6-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one (CID 122655856) is 6-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one is CC(C)(C)c1nn2cnc(C(F)(F)F)cc2c1-c1ccc2[nH]c(=O)sc2c1.
What is the InChIKey of 6-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one?
The InChIKey is RMBJNYWMIHDGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4OS/c1-17(2,3)15-14(9-4-5-10-12(6-9)27-16(26)23-10)11-7-13(18(19,20)21)22-8-25(11)24-15/h4-8H,1-3H3,(H,23,26).
What are the key properties of 6-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one?
6-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one has a molecular weight of 392.41 g/mol, XLogP of 4.62, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 122655856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).