N-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine

C24H20F3N3S — CID 46852558

IUPACN-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESCC1(C)CN(c2ccccc2Nc2nc3cc(C(F)(F)F)ccc3s2)c2ccccc21
InChIInChI=1S/C24H20F3N3S/c1-23(2)14-30(19-9-5-3-7-16(19)23)20-10-6-4-8-17(20)28-22-29-18-13-15(24(25,26)27)11-12-21(18)31-22/h3-13H,14H2,1-2H3,(H,28,29)
InChIKeyJJUABIBQQWYVCZ-UHFFFAOYSA-N
MW439.51 g/mol
LogP7.49
Rot. Bonds3

About N-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine

N-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine (PubChem CID 46852558) has the molecular formula C24H20F3N3S and a molecular weight of 439.51 g/mol. Its IUPAC name is N-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
PubChem CID46852558
Molecular FormulaC24H20F3N3S
Molecular Weight439.51 g/mol
Exact Mass439.13
IUPAC NameN-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESCC1(C)CN(c2ccccc2Nc2nc3cc(C(F)(F)F)ccc3s2)c2ccccc21
InChIInChI=1S/C24H20F3N3S/c1-23(2)14-30(19-9-5-3-7-16(19)23)20-10-6-4-8-17(20)28-22-29-18-13-15(24(25,26)27)11-12-21(18)31-22/h3-13H,14H2,1-2H3,(H,28,29)
InChIKeyJJUABIBQQWYVCZ-UHFFFAOYSA-N
XLogP7.49
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine 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 N-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine (CID 46852558) is N-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine is CC1(C)CN(c2ccccc2Nc2nc3cc(C(F)(F)F)ccc3s2)c2ccccc21.
What is the InChIKey of N-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The InChIKey is JJUABIBQQWYVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3S/c1-23(2)14-30(19-9-5-3-7-16(19)23)20-10-6-4-8-17(20)28-22-29-18-13-15(24(25,26)27)11-12-21(18)31-22/h3-13H,14H2,1-2H3,(H,28,29).
What are the key properties of N-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
N-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine has a molecular weight of 439.51 g/mol, XLogP of 7.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 46852558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).