4-methyl-N-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine

C15H11F3N2S — CID 78908729

IUPAC4-methyl-N-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine
SMILESCc1cccc2sc(Nc3ccccc3C(F)(F)F)nc12
InChIInChI=1S/C15H11F3N2S/c1-9-5-4-8-12-13(9)20-14(21-12)19-11-7-3-2-6-10(11)15(16,17)18/h2-8H,1H3,(H,19,20)
InChIKeySYUMDTHDNYEIIX-UHFFFAOYSA-N
MW308.33 g/mol
LogP5.37
Rot. Bonds2

About 4-methyl-N-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine

4-methyl-N-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine (PubChem CID 78908729) has the molecular formula C15H11F3N2S and a molecular weight of 308.33 g/mol. Its IUPAC name is 4-methyl-N-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-methyl-N-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine
PubChem CID78908729
Molecular FormulaC15H11F3N2S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC Name4-methyl-N-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine
SMILESCc1cccc2sc(Nc3ccccc3C(F)(F)F)nc12
InChIInChI=1S/C15H11F3N2S/c1-9-5-4-8-12-13(9)20-14(21-12)19-11-7-3-2-6-10(11)15(16,17)18/h2-8H,1H3,(H,19,20)
InChIKeySYUMDTHDNYEIIX-UHFFFAOYSA-N
XLogP5.37
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.33
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 4-methyl-N-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine (CID 78908729) is 4-methyl-N-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-methyl-N-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-methyl-N-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine is Cc1cccc2sc(Nc3ccccc3C(F)(F)F)nc12.
What is the InChIKey of 4-methyl-N-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine?
The InChIKey is SYUMDTHDNYEIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2S/c1-9-5-4-8-12-13(9)20-14(21-12)19-11-7-3-2-6-10(11)15(16,17)18/h2-8H,1H3,(H,19,20).
What are the key properties of 4-methyl-N-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine?
4-methyl-N-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine has a molecular weight of 308.33 g/mol, XLogP of 5.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 78908729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).