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

C15H10F3NS — CID 66836122

IUPAC4-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-benzothiazole
SMILESCc1cccc2sc(-c3ccccc3C(F)(F)F)nc12
InChIInChI=1S/C15H10F3NS/c1-9-5-4-8-12-13(9)19-14(20-12)10-6-2-3-7-11(10)15(16,17)18/h2-8H,1H3
InChIKeyPLMXDMNSIBSJHC-UHFFFAOYSA-N
MW293.31 g/mol
LogP5.29
Rot. Bonds1

About 4-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-benzothiazole

4-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-benzothiazole (PubChem CID 66836122) has the molecular formula C15H10F3NS and a molecular weight of 293.31 g/mol. Its IUPAC name is 4-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name4-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-benzothiazole
PubChem CID66836122
Molecular FormulaC15H10F3NS
Molecular Weight293.31 g/mol
Exact Mass293.05
IUPAC Name4-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-benzothiazole
SMILESCc1cccc2sc(-c3ccccc3C(F)(F)F)nc12
InChIInChI=1S/C15H10F3NS/c1-9-5-4-8-12-13(9)19-14(20-12)10-6-2-3-7-11(10)15(16,17)18/h2-8H,1H3
InChIKeyPLMXDMNSIBSJHC-UHFFFAOYSA-N
XLogP5.29
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.31
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-benzothiazole 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-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-benzothiazole?
The IUPAC name of 4-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-benzothiazole (CID 66836122) is 4-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 4-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 4-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-benzothiazole is Cc1cccc2sc(-c3ccccc3C(F)(F)F)nc12.
What is the InChIKey of 4-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-benzothiazole?
The InChIKey is PLMXDMNSIBSJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NS/c1-9-5-4-8-12-13(9)19-14(20-12)10-6-2-3-7-11(10)15(16,17)18/h2-8H,1H3.
What are the key properties of 4-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-benzothiazole?
4-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-benzothiazole has a molecular weight of 293.31 g/mol, XLogP of 5.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 66836122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).