2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3-benzothiazole

C18H12F3N3S — CID 101484934

IUPAC2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3-benzothiazole
SMILESFC(F)(F)c1cccc(Cn2ccc(-c3nc4ccccc4s3)n2)c1
InChIInChI=1S/C18H12F3N3S/c19-18(20,21)13-5-3-4-12(10-13)11-24-9-8-15(23-24)17-22-14-6-1-2-7-16(14)25-17/h1-10H,11H2
InChIKeyFXSQEWLYBZOMMI-UHFFFAOYSA-N
MW359.38 g/mol
LogP5.23
Rot. Bonds3

About 2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3-benzothiazole

2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3-benzothiazole (PubChem CID 101484934) has the molecular formula C18H12F3N3S and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3-benzothiazole
PubChem CID101484934
Molecular FormulaC18H12F3N3S
Molecular Weight359.38 g/mol
Exact Mass359.07
IUPAC Name2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3-benzothiazole
SMILESFC(F)(F)c1cccc(Cn2ccc(-c3nc4ccccc4s3)n2)c1
InChIInChI=1S/C18H12F3N3S/c19-18(20,21)13-5-3-4-12(10-13)11-24-9-8-15(23-24)17-22-14-6-1-2-7-16(14)25-17/h1-10H,11H2
InChIKeyFXSQEWLYBZOMMI-UHFFFAOYSA-N
XLogP5.23
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.38
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3-benzothiazole (CID 101484934) is 2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3-benzothiazole is FC(F)(F)c1cccc(Cn2ccc(-c3nc4ccccc4s3)n2)c1.
What is the InChIKey of 2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3-benzothiazole?
The InChIKey is FXSQEWLYBZOMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3S/c19-18(20,21)13-5-3-4-12(10-13)11-24-9-8-15(23-24)17-22-14-6-1-2-7-16(14)25-17/h1-10H,11H2.
What are the key properties of 2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3-benzothiazole?
2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3-benzothiazole has a molecular weight of 359.38 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 101484934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).